/15H2O/14H2O/water CONF377

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF377_orca
O	0.929618	1.765625	0.450237
H	2.758424	-4.246047	-1.677556
H	-1.500663	3.520586	2.786369
O	-0.526136	-3.035915	-2.125284
H	-0.725451	-2.680704	-1.240113
O	-0.191269	0.892447	2.876091
H	0.439405	0.555956	3.520115
H	0.401421	-3.326624	-2.048855
H	-0.524212	1.748941	3.242661
O	2.228727	-3.443038	-1.679129
H	2.209251	-3.127425	-0.743770
O	-1.192432	3.237742	3.678184
H	-1.998421	3.015990	4.154300
O	2.962333	0.063182	-0.284039
H	3.869982	0.359035	-0.161989
H	2.893858	-0.223139	-1.230044
O	-0.975393	1.471974	-1.462764
H	-0.252716	1.563863	-0.800169
H	-0.721577	0.717453	-2.025851
O	2.057067	-2.349179	0.794329
H	1.101369	-2.155571	0.770588
H	2.468106	-1.502413	0.534430
O	-1.965714	3.858264	1.154182
H	-1.119481	3.842670	0.694178
H	-2.407538	3.033502	0.864244
O	-2.385944	-0.597180	2.066573
H	-2.744063	0.062319	1.442164
H	-1.657370	-0.113734	2.503416
O	-3.004591	1.442523	0.251499
H	-3.839356	1.515954	-0.221276
H	-2.305655	1.357994	-0.446906
O	-0.623122	-1.631554	0.306570
H	-1.312273	-1.367202	0.963230
H	-0.367008	-0.797780	-0.103189
O	-0.053046	-0.573848	-3.146967
H	-0.279590	-1.485618	-2.841209
H	-0.358857	-0.522170	-4.058110
O	2.688187	-0.883307	-2.778131
H	1.752972	-0.690518	-2.988075
H	0.575094	1.401089	1.282773
H	2.671848	-1.822282	-2.518504
H	1.675421	1.183291	0.204117

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	H42	0.977707
O1	H40	0.975546
H2	O10	0.961980
H3	O12	0.985059
O4	H5	0.974386
O4	H8	0.975046
O6	H7	0.962155
O6	H9	0.989347
O10	H11	0.987364
O12	H13	0.962018
O14	H15	0.962420
O14	H16	0.990754
O17	H19	0.975085
O17	H18	0.984753
O20	H21	0.975401
O20	H22	0.976480
O23	H25	0.979543
O23	H24	0.963305
O26	H28	0.977431
O26	H27	0.976255
O29	H31	0.991678
O29	H30	0.962154
O32	H33	0.987934
O32	H34	0.963678
O35	H36	0.987995
O35	H37	0.962482
O38	H41	0.974344
O38	H39	0.977687

Solvation input


CPCM Dielectric	-0.09686693Eh
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	-1068.04670605	Eh
Nuclear Repulsion	1270.39564684	Eh
Electronic Energy	-2338.44235289	Eh
One Electron Energy	-4005.61806752	Eh
Two Electron Energy	1667.17571463	Eh
Potential Energy	-2129.32856096	Eh
Kinetic Energy	1061.28185491	Eh
Virial Ratio	2.00637423

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67118	-0.03534	0.63584
y	-0.51444	0.10049	-0.41395
z	-0.28778	0.05746	-0.23032
μ [Debye]			2.01539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04670605	Eh
Dispersion correction	-0.01855486	Eh
Final Single Point Energy	-1067.93334428	Eh
CPCM Dielectric	-0.09686693	Eh
Nuclear Repulsion	1270.39564684	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF377_orca
O	0.932394	1.768775	0.451385
H	2.755924	-4.248440	-1.681126
H	-1.502185	3.519904	2.785784
O	-0.527477	-3.032412	-2.124668
H	-0.724653	-2.678424	-1.238482
O	-0.190440	0.894159	2.876308
H	0.438524	0.557444	3.522059
H	0.399596	-3.325370	-2.049465
H	-0.522090	1.752108	3.241044
O	2.226175	-3.445415	-1.680612
H	2.211600	-3.128927	-0.745384
O	-1.193091	3.239227	3.678364
H	-1.998976	3.015986	4.154835
O	2.961455	0.062087	-0.283485
H	3.869306	0.356991	-0.161357
H	2.892754	-0.223930	-1.229779
O	-0.974119	1.474392	-1.461235
H	-0.252856	1.559938	-0.796000
H	-0.721904	0.720344	-2.026014
O	2.057955	-2.352301	0.792869
H	1.102520	-2.157298	0.769733
H	2.469258	-1.505408	0.533203
O	-1.968668	3.853168	1.154502
H	-1.126131	3.845021	0.689036
H	-2.407927	3.028437	0.862317
O	-2.383777	-0.595843	2.067493
H	-2.743539	0.062349	1.442443
H	-1.656788	-0.109857	2.504249
O	-3.004956	1.439167	0.250232
H	-3.839308	1.511058	-0.224183
H	-2.304364	1.357136	-0.447403
O	-0.622155	-1.631347	0.307619
H	-1.312790	-1.366113	0.962652
H	-0.365479	-0.797639	-0.101993
O	-0.052162	-0.571649	-3.145963
H	-0.279119	-1.483804	-2.841464
H	-0.357682	-0.518382	-4.057197
O	2.688757	-0.885160	-2.777309
H	1.753367	-0.689982	-2.985482
H	0.578214	1.405915	1.284881
H	2.669923	-1.824522	-2.518906
H	1.676119	1.183761	0.204814

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	H42	0.977837
O1	H40	0.975616
H2	O10	0.962020
H3	O12	0.985402
O4	H5	0.974429
O4	H8	0.975164
O6	H7	0.962272
O6	H9	0.989495
O10	H11	0.987435
O12	H13	0.962451
O14	H15	0.962329
O14	H16	0.990958
O17	H19	0.975283
O17	H18	0.984924
O20	H21	0.975406
O20	H22	0.976639
O23	H25	0.979031
O23	H24	0.962597
O26	H28	0.977472
O26	H27	0.976388
O29	H31	0.992095
O29	H30	0.962487
O32	H33	0.988127
O32	H34	0.963708
O35	H36	0.988057
O35	H37	0.962563
O38	H41	0.974437
O38	H39	0.977949

Solvation input


CPCM Dielectric	-0.09695286Eh
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	-1068.04676864	Eh
Nuclear Repulsion	1270.46366649	Eh
Electronic Energy	-2338.51043514	Eh
One Electron Energy	-4005.75506935	Eh
Two Electron Energy	1667.24463421	Eh
Potential Energy	-2129.32522199	Eh
Kinetic Energy	1061.27845335	Eh
Virial Ratio	2.00637751

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66716	-0.03568	0.63148
y	-0.51223	0.09977	-0.41247
z	-0.29814	0.05649	-0.24164
μ [Debye]			2.01314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04676864	Eh
Dispersion correction	-0.018557	Eh
Final Single Point Energy	-1067.93336589	Eh
CPCM Dielectric	-0.09695286	Eh
Nuclear Repulsion	1270.46366649	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF377_orca
O	0.936123	1.773076	0.453384
H	2.752086	-4.252357	-1.686816
H	-1.505416	3.519556	2.783309
O	-0.529229	-3.027091	-2.124412
H	-0.724763	-2.672566	-1.237882
O	-0.188584	0.897861	2.876682
H	0.438263	0.561253	3.524704
H	0.397533	-3.321558	-2.049557
H	-0.523478	1.754503	3.241835
O	2.224154	-3.448092	-1.684653
H	2.206529	-3.135722	-0.748010
O	-1.194078	3.242326	3.676675
H	-1.999133	3.018511	4.155016
O	2.959832	0.060270	-0.282577
H	3.867941	0.353818	-0.159625
H	2.892114	-0.226707	-1.228876
O	-0.973739	1.475069	-1.457663
H	-0.250425	1.568181	-0.795387
H	-0.717455	0.721179	-2.021014
O	2.060303	-2.357708	0.789609
H	1.104931	-2.162027	0.767933
H	2.470712	-1.509919	0.530955
O	-1.975080	3.846735	1.152881
H	-1.135654	3.844405	0.682909
H	-2.411523	3.020572	0.861649
O	-2.380812	-0.593574	2.068537
H	-2.741236	0.063999	1.442985
H	-1.652845	-0.107233	2.503557
O	-3.005726	1.433744	0.248203
H	-3.839289	1.503321	-0.228502
H	-2.303114	1.352533	-0.448151
O	-0.620784	-1.630582	0.309068
H	-1.309172	-1.364331	0.966534
H	-0.363258	-0.796458	-0.099262
O	-0.050156	-0.567879	-3.144279
H	-0.280103	-1.479625	-2.840262
H	-0.356028	-0.512308	-4.055324
O	2.689265	-0.887116	-2.775656
H	1.753745	-0.691755	-2.984122
H	0.581579	1.410019	1.286657
H	2.669338	-1.826918	-2.518454
H	1.677837	1.185731	0.205724

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	H42	0.977982
O1	H40	0.975631
H2	O10	0.962060
H3	O12	0.985845
O4	H5	0.974606
O4	H8	0.975296
O6	H7	0.962380
O6	H9	0.989609
O10	H11	0.987515
O12	H13	0.962817
O14	H15	0.962263
O14	H16	0.991173
O17	H19	0.975395
O17	H18	0.985121
O20	H21	0.975447
O20	H22	0.976772
O23	H25	0.978695
O23	H24	0.962037
O26	H28	0.977602
O26	H27	0.976536
O29	H31	0.992556
O29	H30	0.962765
O32	H33	0.988448
O32	H34	0.963751
O35	H36	0.988222
O35	H37	0.962626
O38	H41	0.974565
O38	H39	0.978173

Solvation input


CPCM Dielectric	-0.09691315Eh
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	-1068.04687234	Eh
Nuclear Repulsion	1270.61942493	Eh
Electronic Energy	-2338.66629728	Eh
One Electron Energy	-4006.06753292	Eh
Two Electron Energy	1667.40123564	Eh
Potential Energy	-2129.32315221	Eh
Kinetic Energy	1061.27627986	Eh
Virial Ratio	2.00637967

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66318	-0.03649	0.62669
y	-0.51272	0.09875	-0.41397
z	-0.29888	0.05322	-0.24565
μ [Debye]			2.00860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04687234	Eh
Dispersion correction	-0.0185619	Eh
Final Single Point Energy	-1067.93338132	Eh
CPCM Dielectric	-0.09691315	Eh
Nuclear Repulsion	1270.61942493	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF377_orca
O	0.936123	1.773076	0.453384
H	2.752086	-4.252357	-1.686816
H	-1.505416	3.519556	2.783309
O	-0.529229	-3.027091	-2.124412
H	-0.724763	-2.672566	-1.237882
O	-0.188584	0.897861	2.876682
H	0.438263	0.561253	3.524704
H	0.397533	-3.321558	-2.049557
H	-0.523478	1.754503	3.241835
O	2.224154	-3.448092	-1.684653
H	2.206529	-3.135722	-0.748010
O	-1.194078	3.242326	3.676675
H	-1.999133	3.018511	4.155016
O	2.959832	0.060270	-0.282577
H	3.867941	0.353818	-0.159625
H	2.892114	-0.226707	-1.228876
O	-0.973739	1.475069	-1.457663
H	-0.250425	1.568181	-0.795387
H	-0.717455	0.721179	-2.021014
O	2.060303	-2.357708	0.789609
H	1.104931	-2.162027	0.767933
H	2.470712	-1.509919	0.530955
O	-1.975080	3.846735	1.152881
H	-1.135654	3.844405	0.682909
H	-2.411523	3.020572	0.861649
O	-2.380812	-0.593574	2.068537
H	-2.741236	0.063999	1.442985
H	-1.652845	-0.107233	2.503557
O	-3.005726	1.433744	0.248203
H	-3.839289	1.503321	-0.228502
H	-2.303114	1.352533	-0.448151
O	-0.620784	-1.630582	0.309068
H	-1.309172	-1.364331	0.966534
H	-0.363258	-0.796458	-0.099262
O	-0.050156	-0.567879	-3.144279
H	-0.280103	-1.479625	-2.840262
H	-0.356028	-0.512308	-4.055324
O	2.689265	-0.887116	-2.775656
H	1.753745	-0.691755	-2.984122
H	0.581579	1.410019	1.286657
H	2.669338	-1.826918	-2.518454
H	1.677837	1.185731	0.205724

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	H42	0.977982
O1	H40	0.975631
H2	O10	0.962060
H3	O12	0.985845
O4	H5	0.974606
O4	H8	0.975296
O6	H7	0.962380
O6	H9	0.989609
O10	H11	0.987515
O12	H13	0.962817
O14	H15	0.962263
O14	H16	0.991173
O17	H19	0.975395
O17	H18	0.985121
O20	H21	0.975447
O20	H22	0.976772
O23	H25	0.978695
O23	H24	0.962037
O26	H28	0.977602
O26	H27	0.976536
O29	H31	0.992556
O29	H30	0.962765
O32	H33	0.988448
O32	H34	0.963751
O35	H36	0.988222
O35	H37	0.962626
O38	H41	0.974565
O38	H39	0.978173

Solvation input


CPCM Dielectric	-0.09691365Eh
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	-1068.04688477	Eh
Nuclear Repulsion	1270.61942493	Eh
Electronic Energy	-2338.66630970	Eh
One Electron Energy	-4006.06830824	Eh
Two Electron Energy	1667.40199854	Eh
Potential Energy	-2129.32411918	Eh
Kinetic Energy	1061.27723441	Eh
Virial Ratio	2.00637878

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66318	-0.03636	0.62682
y	-0.51272	0.09881	-0.41391
z	-0.29888	0.05308	-0.24580
μ [Debye]			2.00888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04688477	Eh
Dispersion correction	-0.0185619	Eh
Final Single Point Energy	-1067.93339374	Eh
CPCM Dielectric	-0.09691365	Eh
Nuclear Repulsion	1270.61942493	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF377_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496957
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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