/9H2O/9Agua-solo/water CONF7

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF7_orca
O	0.019990	1.178643	-3.032575
H	-0.751514	1.069276	-3.589806
H	0.255070	0.288102	-2.702514
H	-1.535725	1.397961	0.041047
H	-1.831420	-0.921756	-0.016626
H	1.584764	-1.446960	0.744181
O	1.532145	1.545350	1.097194
H	0.850728	1.161210	1.717178
O	-0.462050	2.377904	-0.638972
H	0.339466	2.213700	-0.113448
H	2.094582	2.110768	1.626266
H	-0.255101	2.061786	-1.540210
O	-1.476936	-1.799227	-0.244481
H	-0.866084	-1.650905	-0.986865
O	-2.148830	0.762359	0.514376
H	-2.987442	1.214718	0.603270
O	2.083247	-0.946033	0.075975
H	2.020160	-0.014067	0.352683
O	0.578226	-1.282355	-2.026170
H	1.198172	-1.121921	-1.255512
H	1.017166	-1.923707	-2.585693
O	0.223404	-2.181201	1.717468
H	-0.462580	-2.116130	0.995404
H	0.130095	-3.050395	2.106471
O	-0.324943	0.391643	2.549360
H	-1.086652	0.529785	1.957201
H	-0.098663	-0.548878	2.453721

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.978400
O1	H2	0.957959
H4	O15	1.001962
H5	O13	0.973413
H6	O17	0.972580
O7	H11	0.957053
O7	H8	0.998135
O9	H12	0.977235
O9	H10	0.972402
O13	H14	0.972766
O15	H16	0.956975
O17	H18	0.974222
O19	H21	0.957636
O19	H20	1.001991
O22	H24	0.956832
O22	H23	0.998091
O25	H26	0.974647
O25	H27	0.972075

Solvation input


CPCM Dielectric	-0.05716217Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59835496	Eh
Nuclear Repulsion	624.83385286	Eh
Electronic Energy	-1311.43220782	Eh
One Electron Energy	-2192.21282312	Eh
Two Electron Energy	880.78061530	Eh
Potential Energy	-1368.98849531	Eh
Kinetic Energy	682.39014035	Eh
Virial Ratio	2.00616687

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36082	0.04276	-0.31805
y	-0.70050	-0.08063	-0.78113
z	-0.18112	-0.04320	-0.22432
μ [Debye]			2.21827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59835496	Eh
Dispersion correction	-0.01106568	Eh
Final Single Point Energy	-686.52216471	Eh
CPCM Dielectric	-0.05716217	Eh
Nuclear Repulsion	624.83385286	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF7_orca
O	0.052205	1.186959	-3.057636
H	-0.755144	1.097199	-3.573800
H	0.255146	0.284763	-2.730941
H	-1.549313	1.408676	0.030274
H	-1.827295	-0.916380	-0.034336
H	1.595530	-1.472795	0.712606
O	1.521817	1.553466	1.091502
H	0.868513	1.147721	1.728294
O	-0.470871	2.405090	-0.653741
H	0.317340	2.222076	-0.107387
H	2.101392	2.111951	1.617764
H	-0.274143	2.018326	-1.536356
O	-1.507172	-1.814174	-0.251854
H	-0.860230	-1.686669	-0.972958
O	-2.142873	0.768284	0.519347
H	-2.995215	1.204730	0.607532
O	2.125859	-0.950660	0.079849
H	2.029360	-0.025511	0.381713
O	0.581880	-1.261424	-2.015127
H	1.218083	-1.137378	-1.252228
H	0.989532	-1.916672	-2.591086
O	0.221880	-2.175346	1.714644
H	-0.463756	-2.125002	0.991979
H	0.137835	-3.046450	2.112850
O	-0.333956	0.400661	2.582485
H	-1.080397	0.560445	1.970881
H	-0.116771	-0.542207	2.454566

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980751
O1	H2	0.962442
H4	O15	1.000804
H5	O13	0.977664
H6	O17	0.976860
O7	H11	0.961647
O7	H8	0.998468
O9	H12	0.983513
O9	H10	0.976357
O13	H14	0.977130
O15	H16	0.961638
O17	H18	0.977924
O19	H21	0.962943
O19	H20	1.001078
O22	H24	0.961485
O22	H23	0.997435
O25	H26	0.978143
O25	H27	0.975978

Solvation input


CPCM Dielectric	-0.06025265Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59986668	Eh
Nuclear Repulsion	621.78476911	Eh
Electronic Energy	-1308.38463579	Eh
One Electron Energy	-2186.03003879	Eh
Two Electron Energy	877.64540300	Eh
Potential Energy	-1368.86138201	Eh
Kinetic Energy	682.26151533	Eh
Virial Ratio	2.00635878

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42207	0.05497	-0.36709
y	-0.86473	-0.08379	-0.94853
z	-0.17444	-0.04519	-0.21963
μ [Debye]			2.64481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59986668	Eh
Dispersion correction	-0.01098372	Eh
Final Single Point Energy	-686.52421879	Eh
CPCM Dielectric	-0.06025265	Eh
Nuclear Repulsion	621.78476911	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF7_orca
O	0.084002	1.198905	-3.079004
H	-0.761806	1.117737	-3.543100
H	0.269455	0.290872	-2.750868
H	-1.564124	1.424839	0.029550
H	-1.834906	-0.927167	-0.042759
H	1.623658	-1.498775	0.697432
O	1.512992	1.540383	1.079655
H	0.846362	1.174908	1.721599
O	-0.476002	2.426282	-0.677778
H	0.297408	2.232316	-0.109261
H	2.107825	2.094811	1.598026
H	-0.275519	1.993402	-1.542484
O	-1.536099	-1.832652	-0.268549
H	-0.864995	-1.698892	-0.968699
O	-2.132890	0.767423	0.521926
H	-3.001102	1.178188	0.612046
O	2.175562	-0.971434	0.085132
H	2.056204	-0.050782	0.400186
O	0.579702	-1.241047	-2.003040
H	1.230506	-1.127722	-1.253629
H	0.961379	-1.911230	-2.584163
O	0.224922	-2.166844	1.703257
H	-0.480746	-2.126111	1.002775
H	0.150562	-3.035043	2.115470
O	-0.344357	0.405810	2.619566
H	-1.080043	0.577159	1.994763
H	-0.128770	-0.535654	2.460684

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.983153
O1	H2	0.968176
H4	O15	0.999062
H5	O13	0.979883
H6	O17	0.978569
O7	H11	0.964326
O7	H8	0.995017
O9	H12	0.987570
O9	H10	0.979284
O13	H14	0.979021
O15	H16	0.964698
O17	H18	0.980360
O19	H21	0.965674
O19	H20	0.999002
O22	H24	0.963960
O22	H23	0.995139
O25	H26	0.980292
O25	H27	0.978813

Solvation input


CPCM Dielectric	-0.06259457Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59992844	Eh
Nuclear Repulsion	619.13136416	Eh
Electronic Energy	-1305.73129260	Eh
One Electron Energy	-2180.65495628	Eh
Two Electron Energy	874.92366369	Eh
Potential Energy	-1368.78178380	Eh
Kinetic Energy	682.18185536	Eh
Virial Ratio	2.00647639

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51966	0.06978	-0.44987
y	-0.89961	-0.09275	-0.99236
z	-0.10384	-0.05057	-0.15441
μ [Debye]			2.79714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59992844	Eh
Dispersion correction	-0.01090444	Eh
Final Single Point Energy	-686.52484298	Eh
CPCM Dielectric	-0.06259457	Eh
Nuclear Repulsion	619.13136416	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF7_orca
O	0.091490	1.211002	-3.077149
H	-0.751095	1.119928	-3.535333
H	0.286336	0.304618	-2.750477
H	-1.572241	1.416182	0.022713
H	-1.849260	-0.939909	-0.043591
H	1.644327	-1.508084	0.701425
O	1.504610	1.532889	1.065285
H	0.863027	1.156778	1.723776
O	-0.483027	2.434522	-0.688798
H	0.289222	2.238714	-0.121928
H	2.109718	2.084784	1.574498
H	-0.281059	2.010995	-1.552237
O	-1.550755	-1.841916	-0.278446
H	-0.877325	-1.694612	-0.971825
O	-2.131748	0.762327	0.525713
H	-3.003095	1.165589	0.611614
O	2.201400	-0.986739	0.091359
H	2.075975	-0.066855	0.403968
O	0.575404	-1.229321	-1.995900
H	1.234244	-1.124817	-1.255011
H	0.941242	-1.906085	-2.578838
O	0.223863	-2.154485	1.703458
H	-0.471039	-2.133760	0.995157
H	0.157649	-3.020281	2.121763
O	-0.356618	0.413486	2.638469
H	-1.089593	0.581665	2.011329
H	-0.142528	-0.526926	2.477653

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.982961
O1	H2	0.963419
H4	O15	0.996787
H5	O13	0.978713
H6	O17	0.976889
O7	H11	0.964387
O7	H8	0.993327
O9	H12	0.982697
O9	H10	0.977779
O13	H14	0.977743
O15	H16	0.963973
O17	H18	0.979613
O19	H21	0.965227
O19	H20	0.996949
O22	H24	0.963829
O22	H23	0.992476
O25	H26	0.979204
O25	H27	0.977789

Solvation input


CPCM Dielectric	-0.06290347Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59987620	Eh
Nuclear Repulsion	618.15103704	Eh
Electronic Energy	-1304.75091325	Eh
One Electron Energy	-2178.67647031	Eh
Two Electron Energy	873.92555706	Eh
Potential Energy	-1368.80951945	Eh
Kinetic Energy	682.20964324	Eh
Virial Ratio	2.00643531

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48671	0.07335	-0.41336
y	-0.93691	-0.09844	-1.03535
z	-0.11098	-0.05768	-0.16866
μ [Debye]			2.86588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5998762	Eh
Dispersion correction	-0.01085953	Eh
Final Single Point Energy	-686.52524476	Eh
CPCM Dielectric	-0.06290347	Eh
Nuclear Repulsion	618.15103704	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF7_orca
O	0.099364	1.223101	-3.079156
H	-0.746704	1.122827	-3.524741
H	0.302276	0.322246	-2.744053
H	-1.579047	1.406946	0.023441
H	-1.864031	-0.951592	-0.051477
H	1.664527	-1.516038	0.709294
O	1.504426	1.517933	1.051023
H	0.859539	1.156800	1.709680
O	-0.488117	2.441682	-0.696759
H	0.283042	2.245860	-0.132385
H	2.108841	2.071475	1.555550
H	-0.281220	2.030375	-1.561590
O	-1.559065	-1.849014	-0.287174
H	-0.886937	-1.694374	-0.977862
O	-2.134521	0.755786	0.528546
H	-3.006329	1.154207	0.610296
O	2.224264	-1.004039	0.097100
H	2.098371	-0.083356	0.399651
O	0.573219	-1.219484	-1.991616
H	1.235863	-1.129456	-1.256041
H	0.926254	-1.898419	-2.576398
O	0.228305	-2.146255	1.705469
H	-0.469326	-2.127072	1.004160
H	0.160838	-3.008785	2.126298
O	-0.366372	0.418029	2.653643
H	-1.099282	0.580279	2.027634
H	-0.149095	-0.519974	2.496035

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.982348
O1	H2	0.961474
H4	O15	0.993827
H5	O13	0.976690
H6	O17	0.974797
O7	H11	0.962431
O7	H8	0.990013
O9	H12	0.979751
O9	H10	0.975474
O13	H14	0.976074
O15	H16	0.962014
O17	H18	0.977263
O19	H21	0.963097
O19	H20	0.994119
O22	H24	0.962085
O22	H23	0.989389
O25	H26	0.977430
O25	H27	0.975653

Solvation input


CPCM Dielectric	-0.06301688Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59954144	Eh
Nuclear Repulsion	617.21322985	Eh
Electronic Energy	-1303.81277129	Eh
One Electron Energy	-2176.75974951	Eh
Two Electron Energy	872.94697823	Eh
Potential Energy	-1368.85466761	Eh
Kinetic Energy	682.25512617	Eh
Virial Ratio	2.00636773

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50393	0.07400	-0.42994
y	-0.92686	-0.10252	-1.02938
z	-0.10376	-0.06235	-0.16611
μ [Debye]			2.86677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59954144	Eh
Dispersion correction	-0.01081786	Eh
Final Single Point Energy	-686.52544128	Eh
CPCM Dielectric	-0.06301688	Eh
Nuclear Repulsion	617.21322985	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF7_orca
O	0.105733	1.229733	-3.084733
H	-0.748755	1.128601	-3.516775
H	0.308900	0.332285	-2.741513
H	-1.586814	1.406222	0.025760
H	-1.870119	-0.958080	-0.051491
H	1.674133	-1.524965	0.712164
O	1.503156	1.509709	1.041794
H	0.862877	1.151745	1.704475
O	-0.492419	2.449623	-0.702261
H	0.275802	2.251708	-0.135842
H	2.110922	2.063128	1.541746
H	-0.278916	2.039253	-1.567437
O	-1.563642	-1.852857	-0.293372
H	-0.889154	-1.691596	-0.980077
O	-2.139084	0.753357	0.529111
H	-3.013599	1.145944	0.606830
O	2.239835	-1.015981	0.102441
H	2.108667	-0.093625	0.396537
O	0.575972	-1.213231	-1.989126
H	1.242102	-1.133843	-1.257752
H	0.917725	-1.895227	-2.576515
O	0.228979	-2.141650	1.709827
H	-0.463130	-2.128331	1.004901
H	0.161383	-3.002319	2.133327
O	-0.373607	0.421367	2.663950
H	-1.103836	0.584188	2.035583
H	-0.154052	-0.515470	2.506977

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.982084
O1	H2	0.962828
H4	O15	0.992269
H5	O13	0.976248
H6	O17	0.975113
O7	H11	0.962083
O7	H8	0.988555
O9	H12	0.981079
O9	H10	0.974764
O13	H14	0.975963
O15	H16	0.961739
O17	H18	0.976953
O19	H21	0.962777
O19	H20	0.992441
O22	H24	0.961599
O22	H23	0.987984
O25	H26	0.977031
O25	H27	0.974940

Solvation input


CPCM Dielectric	-0.06350485Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59923311	Eh
Nuclear Repulsion	616.25152158	Eh
Electronic Energy	-1302.85075469	Eh
One Electron Energy	-2174.82407862	Eh
Two Electron Energy	871.97332394	Eh
Potential Energy	-1368.86277855	Eh
Kinetic Energy	682.26354544	Eh
Virial Ratio	2.00635486

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51249	0.07479	-0.43770
y	-0.93268	-0.10556	-1.03823
z	-0.09519	-0.06431	-0.15951
μ [Debye]			2.89247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59923311	Eh
Dispersion correction	-0.01078439	Eh
Final Single Point Energy	-686.52549167	Eh
CPCM Dielectric	-0.06350485	Eh
Nuclear Repulsion	616.25152158	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF7_orca
O	0.105070	1.234083	-3.084441
H	-0.745320	1.135274	-3.520438
H	0.308229	0.337349	-2.740588
H	-1.593656	1.403818	0.025372
H	-1.870180	-0.959105	-0.051927
H	1.678472	-1.532469	0.714816
O	1.504627	1.503956	1.036276
H	0.863604	1.151379	1.700157
O	-0.496014	2.454617	-0.701333
H	0.272893	2.251286	-0.138156
H	2.114189	2.058333	1.533148
H	-0.282232	2.049856	-1.570037
O	-1.562438	-1.853079	-0.295422
H	-0.885597	-1.690942	-0.979803
O	-2.145066	0.752726	0.530824
H	-3.021248	1.142949	0.602920
O	2.246186	-1.024274	0.106055
H	2.114073	-0.100460	0.395138
O	0.580036	-1.210436	-1.989110
H	1.247527	-1.138329	-1.259409
H	0.914912	-1.893352	-2.579357
O	0.231087	-2.141868	1.713850
H	-0.462882	-2.126615	1.011393
H	0.160246	-3.001188	2.139774
O	-0.376309	0.422646	2.667893
H	-1.105946	0.587443	2.039798
H	-0.155221	-0.513914	2.511095

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.981652
O1	H2	0.960739
H4	O15	0.991693
H5	O13	0.976312
H6	O17	0.975270
O7	H11	0.962175
O7	H8	0.987906
O9	H12	0.981927
O9	H10	0.974541
O13	H14	0.976104
O15	H16	0.961856
O17	H18	0.976962
O19	H21	0.962760
O19	H20	0.991568
O22	H24	0.961697
O22	H23	0.987558
O25	H26	0.976745
O25	H27	0.974992

Solvation input


CPCM Dielectric	-0.06359921Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59905154	Eh
Nuclear Repulsion	615.71526429	Eh
Electronic Energy	-1302.31431583	Eh
One Electron Energy	-2173.76187907	Eh
Two Electron Energy	871.44756324	Eh
Potential Energy	-1368.86658862	Eh
Kinetic Energy	682.26753708	Eh
Virial Ratio	2.00634870

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51814	0.07404	-0.44410
y	-0.92844	-0.10653	-1.03497
z	-0.11261	-0.06483	-0.17743
μ [Debye]			2.89795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59905154	Eh
Dispersion correction	-0.01076362	Eh
Final Single Point Energy	-686.52551239	Eh
CPCM Dielectric	-0.06359921	Eh
Nuclear Repulsion	615.71526429	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF7_orca
O	0.104533	1.234891	-3.086571
H	-0.749764	1.138160	-3.518836
H	0.306937	0.338528	-2.741780
H	-1.596954	1.405219	0.025374
H	-1.866834	-0.956620	-0.051682
H	1.677268	-1.535513	0.716261
O	1.506159	1.503161	1.034735
H	0.864902	1.150446	1.698494
O	-0.496816	2.453951	-0.700372
H	0.272568	2.251410	-0.137163
H	2.115809	2.057821	1.531461
H	-0.281834	2.050432	-1.569727
O	-1.558078	-1.850739	-0.293762
H	-0.881997	-1.690521	-0.979083
O	-2.149020	0.753699	0.529699
H	-3.025182	1.144212	0.601680
O	2.243469	-1.026706	0.106908
H	2.114424	-0.102787	0.396977
O	0.582111	-1.211049	-1.990808
H	1.247545	-1.137766	-1.259681
H	0.918758	-1.892676	-2.580892
O	0.231188	-2.143531	1.717391
H	-0.461273	-2.127532	1.013031
H	0.158884	-3.003053	2.143257
O	-0.376040	0.422900	2.665029
H	-1.106543	0.587506	2.038187
H	-0.155180	-0.514161	2.510357

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.981486
O1	H2	0.962306
H4	O15	0.991766
H5	O13	0.976413
H6	O17	0.975079
O7	H11	0.962319
O7	H8	0.988026
O9	H12	0.982254
O9	H10	0.974771
O13	H14	0.975920
O15	H16	0.961947
O17	H18	0.976944
O19	H21	0.962365
O19	H20	0.991322
O22	H24	0.961960
O22	H23	0.987867
O25	H26	0.976556
O25	H27	0.975083

Solvation input


CPCM Dielectric	-0.06353930Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59905668	Eh
Nuclear Repulsion	615.66648904	Eh
Electronic Energy	-1302.26554572	Eh
One Electron Energy	-2173.67090281	Eh
Two Electron Energy	871.40535710	Eh
Potential Energy	-1368.85983026	Eh
Kinetic Energy	682.26077358	Eh
Virial Ratio	2.00635869

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51896	0.07355	-0.44541
y	-0.92396	-0.10530	-1.02926
z	-0.10676	-0.06421	-0.17097
μ [Debye]			2.88356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59905668	Eh
Dispersion correction	-0.01076197	Eh
Final Single Point Energy	-686.52552351	Eh
CPCM Dielectric	-0.0635393	Eh
Nuclear Repulsion	615.66648904	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF7_orca
O	0.104533	1.234891	-3.086571
H	-0.749764	1.138160	-3.518836
H	0.306937	0.338528	-2.741780
H	-1.596954	1.405219	0.025374
H	-1.866834	-0.956620	-0.051682
H	1.677268	-1.535513	0.716261
O	1.506159	1.503161	1.034735
H	0.864902	1.150446	1.698494
O	-0.496816	2.453951	-0.700372
H	0.272568	2.251410	-0.137163
H	2.115809	2.057821	1.531461
H	-0.281834	2.050432	-1.569727
O	-1.558078	-1.850739	-0.293762
H	-0.881997	-1.690521	-0.979083
O	-2.149020	0.753699	0.529699
H	-3.025182	1.144212	0.601680
O	2.243469	-1.026706	0.106908
H	2.114424	-0.102787	0.396977
O	0.582111	-1.211049	-1.990808
H	1.247545	-1.137766	-1.259681
H	0.918758	-1.892676	-2.580892
O	0.231188	-2.143531	1.717391
H	-0.461273	-2.127532	1.013031
H	0.158884	-3.003053	2.143257
O	-0.376040	0.422900	2.665029
H	-1.106543	0.587506	2.038187
H	-0.155180	-0.514161	2.510357

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.981486
O1	H2	0.962306
H4	O15	0.991766
H5	O13	0.976413
H6	O17	0.975079
O7	H11	0.962319
O7	H8	0.988026
O9	H12	0.982254
O9	H10	0.974771
O13	H14	0.975920
O15	H16	0.961947
O17	H18	0.976944
O19	H21	0.962365
O19	H20	0.991322
O22	H24	0.961960
O22	H23	0.987867
O25	H26	0.976556
O25	H27	0.975083

Solvation input


CPCM Dielectric	-0.06353881Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59907118	Eh
Nuclear Repulsion	615.66648904	Eh
Electronic Energy	-1302.26556021	Eh
One Electron Energy	-2173.67166603	Eh
Two Electron Energy	871.40610582	Eh
Potential Energy	-1368.86068173	Eh
Kinetic Energy	682.26161056	Eh
Virial Ratio	2.00635747

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51896	0.07365	-0.44531
y	-0.92396	-0.10536	-1.02932
z	-0.10676	-0.06409	-0.17086
μ [Debye]			2.88357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59907118	Eh
Dispersion correction	-0.01076197	Eh
Final Single Point Energy	-686.52553801	Eh
CPCM Dielectric	-0.06353881	Eh
Nuclear Repulsion	615.66648904	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497275
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances