/7H2O/7H2O-solo/gas CONF89

Title:	/7H2O/7H2O-solo/gas CONF89_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496357
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF89_orca
O	-0.126592	1.457565	1.779210
H	-0.547931	2.008209	1.113129
H	-0.597232	0.611965	1.727972
H	1.344012	1.246552	0.747641
O	0.470574	-2.740585	0.943688
H	0.196554	-3.553372	0.515122
O	-1.352479	-0.268812	-1.476221
H	-1.634906	-0.558440	-0.596138
H	0.950891	-2.230501	0.254339
H	-0.473246	-0.659209	-1.581784
O	1.880642	1.209257	-0.075512
H	1.387504	1.800231	-0.659305
O	1.431861	-1.160490	-1.024413
H	2.158163	-1.401637	-1.602334
H	1.658336	-0.256428	-0.647363
O	-1.502969	-0.998516	1.297700
H	-2.169546	-1.283014	1.922969
H	-0.809287	-1.701248	1.266343
O	-0.670080	2.307613	-1.025125
H	-0.993583	1.405695	-1.248731
H	-1.208043	2.921040	-1.523060

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	0.969106
O1	H2	0.961457
H4	O11	0.983333
O5	H9	0.982900
O5	H6	0.958842
O7	H10	0.967783
O7	H8	0.968605
O11	H12	0.966048
O13	H15	1.005378
O13	H14	0.958989
O16	H18	0.987932
O16	H17	0.957197
O19	H20	0.983926
O19	H21	0.955843

Total SCF energy

	Value	Units
Total Energy	-533.96913644	Eh
Nuclear Repulsion	395.73790571	Eh
Electronic Energy	-929.70704214	Eh
One Electron Energy	-1524.59589025	Eh
Two Electron Energy	594.88884810	Eh
Potential Energy	-1064.74212228	Eh
Kinetic Energy	530.77298584	Eh
Virial Ratio	2.00602169

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83255	0.18388	-0.64867
y	-1.05062	-0.04668	-1.09730
z	-0.95709	0.18790	-0.76919
μ [Debye]			3.78421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96913644	Eh
Dispersion correction	-0.00760479	Eh
Final Single Point Energy	-533.91718373	Eh
Nuclear Repulsion	395.73790571	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF89_orca
O	-0.122199	1.453860	1.771070
H	-0.554460	2.008183	1.110138
H	-0.610984	0.615823	1.738888
H	1.353901	1.262068	0.753161
O	0.470726	-2.744029	0.942088
H	0.195465	-3.556617	0.514238
O	-1.350383	-0.268051	-1.474396
H	-1.633899	-0.551247	-0.591570
H	0.951537	-2.234665	0.252644
H	-0.474499	-0.665789	-1.579732
O	1.878559	1.204964	-0.076237
H	1.392916	1.804284	-0.658271
O	1.430564	-1.163933	-1.024556
H	2.155399	-1.407115	-1.603149
H	1.657070	-0.257041	-0.655071
O	-1.499170	-1.000640	1.296605
H	-2.169282	-1.284502	1.919859
H	-0.803431	-1.702231	1.273837
O	-0.696945	2.310482	-0.995571
H	-0.979140	1.407314	-1.272225
H	-1.199108	2.924753	-1.533626

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	0.970697
O1	H2	0.964860
H4	O11	0.983071
O5	H9	0.982835
O5	H6	0.958709
O7	H10	0.967711
O7	H8	0.969517
O11	H12	0.966332
O13	H15	1.005125
O13	H14	0.958798
O16	H18	0.988332
O16	H17	0.958161
O19	H20	0.985842
O19	H21	0.958645

Total SCF energy

	Value	Units
Total Energy	-533.96928135	Eh
Nuclear Repulsion	395.86838834	Eh
Electronic Energy	-929.83766969	Eh
One Electron Energy	-1524.92619417	Eh
Two Electron Energy	595.08852447	Eh
Potential Energy	-1064.72396571	Eh
Kinetic Energy	530.75468435	Eh
Virial Ratio	2.00605665

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.78310	0.17949	-0.60361
y	-1.01722	-0.05410	-1.07132
z	-1.00623	0.19992	-0.80631
μ [Debye]			3.73758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96928135	Eh
Dispersion correction	-0.00759722	Eh
Final Single Point Energy	-533.91718913	Eh
Nuclear Repulsion	395.86838834	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF89_orca
O	-0.121508	1.456079	1.773080
H	-0.557671	2.007066	1.110372
H	-0.607454	0.615926	1.743049
H	1.351270	1.258787	0.752381
O	0.471154	-2.745498	0.941185
H	0.194934	-3.557904	0.513698
O	-1.346514	-0.267358	-1.475955
H	-1.630983	-0.546288	-0.591513
H	0.951012	-2.235827	0.251277
H	-0.471590	-0.667515	-1.578970
O	1.877044	1.205278	-0.076377
H	1.390343	1.804544	-0.657489
O	1.430598	-1.164298	-1.025513
H	2.156827	-1.407389	-1.602279
H	1.656680	-0.258271	-0.653618
O	-1.497107	-0.999902	1.297636
H	-2.170219	-1.286585	1.916859
H	-0.802551	-1.702957	1.273720
O	-0.685016	2.311883	-1.013821
H	-0.997861	1.410553	-1.249888
H	-1.198752	2.925555	-1.539706

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	0.971032
O1	H2	0.965923
H4	O11	0.982925
O5	H9	0.982854
O5	H6	0.958669
O7	H10	0.967590
O7	H8	0.970032
O11	H12	0.966276
O13	H15	1.005139
O13	H14	0.958729
O16	H18	0.988568
O16	H17	0.958490
O19	H20	0.982851
O19	H21	0.957639

Total SCF energy

	Value	Units
Total Energy	-533.96930749	Eh
Nuclear Repulsion	395.78250948	Eh
Electronic Energy	-929.75181697	Eh
One Electron Energy	-1524.74234355	Eh
Two Electron Energy	594.99052659	Eh
Potential Energy	-1064.72610577	Eh
Kinetic Energy	530.75679828	Eh
Virial Ratio	2.00605270

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82680	0.18893	-0.63787
y	-1.02603	-0.05259	-1.07862
z	-0.95936	0.19078	-0.76858
μ [Debye]			3.73654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96930749	Eh
Dispersion correction	-0.00759712	Eh
Final Single Point Energy	-533.91727527	Eh
Nuclear Repulsion	395.78250948	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF89_orca
O	-0.124718	1.463308	1.777853
H	-0.557475	2.004705	1.105839
H	-0.596546	0.615867	1.742705
H	1.342962	1.248339	0.748848
O	0.471288	-2.746288	0.940742
H	0.194445	-3.558506	0.513249
O	-1.346803	-0.266646	-1.473286
H	-1.627028	-0.547310	-0.588296
H	0.950100	-2.235944	0.250513
H	-0.470594	-0.663358	-1.578870
O	1.877118	1.206265	-0.075160
H	1.387448	1.800986	-0.658062
O	1.430768	-1.164058	-1.026011
H	2.158331	-1.406134	-1.601586
H	1.656109	-0.259378	-0.649986
O	-1.495010	-0.997090	1.302750
H	-2.171235	-1.290031	1.915465
H	-0.803910	-1.703421	1.270315
O	-0.691014	2.315846	-1.009855
H	-0.993330	1.412317	-1.253514
H	-1.198270	2.926410	-1.545525

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	0.970574
O1	H2	0.965397
H4	O11	0.982895
O5	H9	0.982918
O5	H6	0.958692
O7	H10	0.967611
O7	H8	0.969797
O11	H12	0.966046
O13	H15	1.005296
O13	H14	0.958768
O16	H18	0.988724
O16	H17	0.958392
O19	H20	0.983427
O19	H21	0.957622

Total SCF energy

	Value	Units
Total Energy	-533.96929587	Eh
Nuclear Repulsion	395.64932754	Eh
Electronic Energy	-929.61862341	Eh
One Electron Energy	-1524.44088514	Eh
Two Electron Energy	594.82226173	Eh
Potential Energy	-1064.72576808	Eh
Kinetic Energy	530.75647221	Eh
Virial Ratio	2.00605329

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80926	0.18432	-0.62494
y	-1.06387	-0.04459	-1.10846
z	-1.00131	0.19607	-0.80524
μ [Debye]			3.82761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96929587	Eh
Dispersion correction	-0.00760062	Eh
Final Single Point Energy	-533.91728823	Eh
Nuclear Repulsion	395.64932754	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF89_orca
O	-0.122016	1.460688	1.775222
H	-0.560199	2.007621	1.110918
H	-0.604920	0.618983	1.747249
H	1.346256	1.257327	0.751383
O	0.470910	-2.749120	0.939534
H	0.193031	-3.560899	0.511932
O	-1.345409	-0.266138	-1.471978
H	-1.624966	-0.546439	-0.586615
H	0.950393	-2.239138	0.249562
H	-0.469680	-0.663788	-1.578476
O	1.873849	1.204408	-0.076491
H	1.387175	1.802602	-0.658473
O	1.430453	-1.166458	-1.025775
H	2.157757	-1.408667	-1.601603
H	1.654832	-0.260498	-0.652698
O	-1.492852	-0.998594	1.301795
H	-2.170580	-1.291842	1.912693
H	-0.799319	-1.702681	1.274744
O	-0.691776	2.316616	-1.010673
H	-0.995128	1.413773	-1.255342
H	-1.195175	2.928131	-1.548778

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	0.970797
O1	H2	0.965629
H4	O11	0.983123
O5	H9	0.982877
O5	H6	0.958669
O7	H10	0.967661
O7	H8	0.969839
O11	H12	0.966121
O13	H15	1.005135
O13	H14	0.958757
O16	H18	0.988665
O16	H17	0.958387
O19	H20	0.983367
O19	H21	0.957558

Total SCF energy

	Value	Units
Total Energy	-533.96931932	Eh
Nuclear Repulsion	395.71150873	Eh
Electronic Energy	-929.68082805	Eh
One Electron Energy	-1524.59299603	Eh
Two Electron Energy	594.91216797	Eh
Potential Energy	-1064.72639889	Eh
Kinetic Energy	530.75707958	Eh
Virial Ratio	2.00605218

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81309	0.18594	-0.62714
y	-1.03905	-0.05007	-1.08912
z	-0.98782	0.19759	-0.79023
μ [Debye]			3.77348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96931932	Eh
Dispersion correction	-0.00759667	Eh
Final Single Point Energy	-533.91730436	Eh
Nuclear Repulsion	395.71150873	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF89_orca
O	-0.122781	1.464310	1.777414
H	-0.561720	2.009152	1.112049
H	-0.602673	0.621013	1.749662
H	1.342048	1.255603	0.750559
O	0.471205	-2.751469	0.938355
H	0.191615	-3.562724	0.510859
O	-1.344313	-0.265482	-1.469697
H	-1.621355	-0.545109	-0.583275
H	0.950246	-2.241660	0.247953
H	-0.468624	-0.662782	-1.577859
O	1.871034	1.204301	-0.076567
H	1.383546	1.801232	-0.659139
O	1.430728	-1.167457	-1.025758
H	2.158562	-1.409151	-1.601144
H	1.654271	-0.261584	-0.652055
O	-1.489353	-0.997651	1.304497
H	-2.170664	-1.294562	1.909718
H	-0.798199	-1.703960	1.274194
O	-0.692328	2.318800	-1.012313
H	-0.996030	1.415586	-1.255225
H	-1.192579	2.929485	-1.554098

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	0.970678
O1	H2	0.965521
H4	O11	0.983156
O5	H9	0.982874
O5	H6	0.958675
O7	H10	0.967666
O7	H8	0.969890
O11	H12	0.966106
O13	H15	1.005103
O13	H14	0.958763
O16	H18	0.988678
O16	H17	0.958454
O19	H20	0.983380
O19	H21	0.957454

Total SCF energy

	Value	Units
Total Energy	-533.96932370	Eh
Nuclear Repulsion	395.67489122	Eh
Electronic Energy	-929.64421492	Eh
One Electron Energy	-1524.51390801	Eh
Two Electron Energy	594.86969309	Eh
Potential Energy	-1064.72640588	Eh
Kinetic Energy	530.75708218	Eh
Virial Ratio	2.00605219

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81567	0.18575	-0.62992
y	-1.04891	-0.04816	-1.09707
z	-0.99855	0.20023	-0.79832
μ [Debye]			3.80224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9693237	Eh
Dispersion correction	-0.00759696	Eh
Final Single Point Energy	-533.91731304	Eh
Nuclear Repulsion	395.67489122	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF89_orca
O	-0.123896	1.469348	1.781387
H	-0.564728	2.013967	1.117494
H	-0.601160	0.624735	1.753675
H	1.335423	1.254613	0.749462
O	0.470694	-2.757186	0.935399
H	0.188158	-3.566514	0.506202
O	-1.342719	-0.264173	-1.465617
H	-1.615411	-0.542750	-0.577438
H	0.950213	-2.246489	0.245894
H	-0.467001	-0.660590	-1.576541
O	1.864578	1.203670	-0.077721
H	1.375202	1.798442	-0.660977
O	1.431361	-1.170119	-1.025661
H	2.160732	-1.409543	-1.600068
H	1.652230	-0.264521	-0.649611
O	-1.484562	-0.997729	1.306329
H	-2.169073	-1.299202	1.905401
H	-0.791665	-1.702470	1.277202
O	-0.692292	2.322287	-1.016188
H	-0.995980	1.418475	-1.256722
H	-1.187462	2.931653	-1.563773

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	0.970526
O1	H2	0.965244
H4	O11	0.983276
O5	H9	0.982938
O5	H6	0.958670
O7	H10	0.967643
O7	H8	0.969963
O11	H12	0.966142
O13	H15	1.005139
O13	H14	0.958775
O16	H18	0.988744
O16	H17	0.958295
O19	H20	0.983341
O19	H21	0.957272

Total SCF energy

	Value	Units
Total Energy	-533.96932091	Eh
Nuclear Repulsion	395.62269920	Eh
Electronic Energy	-929.59202012	Eh
One Electron Energy	-1524.40397174	Eh
Two Electron Energy	594.81195162	Eh
Potential Energy	-1064.72720176	Eh
Kinetic Energy	530.75788084	Eh
Virial Ratio	2.00605067

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81309	0.18311	-0.62999
y	-1.05076	-0.04718	-1.09795
z	-1.00354	0.20396	-0.79958
μ [Debye]			3.80565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96932091	Eh
Dispersion correction	-0.00759758	Eh
Final Single Point Energy	-533.91731892	Eh
Nuclear Repulsion	395.6226992	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF89_orca
O	-0.124898	1.477190	1.787921
H	-0.569670	2.023235	1.128257
H	-0.601162	0.632141	1.762028
H	1.326696	1.256532	0.748989
O	0.471404	-2.766047	0.931210
H	0.182708	-3.572122	0.499883
O	-1.340239	-0.261838	-1.457931
H	-1.605824	-0.539855	-0.567178
H	0.951278	-2.255098	0.242123
H	-0.465425	-0.658517	-1.574923
O	1.853128	1.202627	-0.079883
H	1.360573	1.794331	-0.663873
O	1.433395	-1.174718	-1.024575
H	2.164060	-1.410907	-1.598648
H	1.649323	-0.267591	-0.649228
O	-1.473839	-0.996316	1.311967
H	-2.166605	-1.304764	1.898112
H	-0.787259	-1.707010	1.275187
O	-0.691792	2.327239	-1.021993
H	-0.996603	1.422775	-1.258001
H	-1.176607	2.934634	-1.581315

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	0.970364
O1	H2	0.964958
H4	O11	0.983395
O5	H9	0.982949
O5	H6	0.958721
O7	H10	0.967647
O7	H8	0.970191
O11	H12	0.966317
O13	H15	1.005181
O13	H14	0.958758
O16	H18	0.988853
O16	H17	0.958452
O19	H20	0.983191
O19	H21	0.957505

Total SCF energy

	Value	Units
Total Energy	-533.96932188	Eh
Nuclear Repulsion	395.56399250	Eh
Electronic Energy	-929.53331438	Eh
One Electron Energy	-1524.28680482	Eh
Two Electron Energy	594.75349044	Eh
Potential Energy	-1064.72532415	Eh
Kinetic Energy	530.75600227	Eh
Virial Ratio	2.00605423

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82307	0.18238	-0.64069
y	-1.05584	-0.04531	-1.10115
z	-1.02548	0.21318	-0.81230
μ [Debye]			3.84043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96932188	Eh
Dispersion correction	-0.00759619	Eh
Final Single Point Energy	-533.91732445	Eh
Nuclear Repulsion	395.5639925	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF89_orca
O	-0.125279	1.476301	1.788802
H	-0.569745	2.022949	1.129351
H	-0.601355	0.631113	1.761763
H	1.328901	1.258109	0.749805
O	0.470787	-2.765662	0.930439
H	0.181675	-3.571125	0.498321
O	-1.341213	-0.262408	-1.458459
H	-1.607242	-0.539377	-0.567511
H	0.951921	-2.255133	0.241938
H	-0.466936	-0.660154	-1.575297
O	1.852700	1.203276	-0.080441
H	1.358453	1.794664	-0.663495
O	1.434018	-1.174204	-1.024024
H	2.164684	-1.410345	-1.598082
H	1.649703	-0.266554	-0.649782
O	-1.474152	-0.996516	1.311066
H	-2.165997	-1.303102	1.898914
H	-0.786587	-1.706243	1.276166
O	-0.690720	2.325728	-1.021735
H	-0.996873	1.421543	-1.257268
H	-1.174101	2.933057	-1.582339

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	0.970424
O1	H2	0.965013
H4	O11	0.983199
O5	H9	0.982936
O5	H6	0.958688
O7	H10	0.967581
O7	H8	0.970192
O11	H12	0.966422
O13	H15	1.005189
O13	H14	0.958738
O16	H18	0.988775
O16	H17	0.958233
O19	H20	0.983237
O19	H21	0.957488

Total SCF energy

	Value	Units
Total Energy	-533.96933395	Eh
Nuclear Repulsion	395.59074468	Eh
Electronic Energy	-929.56007863	Eh
One Electron Energy	-1524.34255081	Eh
Two Electron Energy	594.78247218	Eh
Potential Energy	-1064.72636032	Eh
Kinetic Energy	530.75702637	Eh
Virial Ratio	2.00605231

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82053	0.18144	-0.63909
y	-1.05179	-0.04604	-1.09784
z	-1.02281	0.21194	-0.81087
μ [Debye]			3.83061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96933395	Eh
Dispersion correction	-0.00759632	Eh
Final Single Point Energy	-533.91732712	Eh
Nuclear Repulsion	395.59074468	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF89_orca
O	-0.125279	1.476301	1.788802
H	-0.569745	2.022949	1.129351
H	-0.601355	0.631113	1.761763
H	1.328901	1.258109	0.749805
O	0.470787	-2.765662	0.930439
H	0.181675	-3.571125	0.498321
O	-1.341213	-0.262408	-1.458459
H	-1.607242	-0.539377	-0.567511
H	0.951921	-2.255133	0.241938
H	-0.466936	-0.660154	-1.575297
O	1.852700	1.203276	-0.080441
H	1.358453	1.794664	-0.663495
O	1.434018	-1.174204	-1.024024
H	2.164684	-1.410345	-1.598082
H	1.649703	-0.266554	-0.649782
O	-1.474152	-0.996516	1.311066
H	-2.165997	-1.303102	1.898914
H	-0.786587	-1.706243	1.276166
O	-0.690720	2.325728	-1.021735
H	-0.996873	1.421543	-1.257268
H	-1.174101	2.933057	-1.582339

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	0.970424
O1	H2	0.965013
H4	O11	0.983199
O5	H9	0.982936
O5	H6	0.958688
O7	H10	0.967581
O7	H8	0.970192
O11	H12	0.966422
O13	H15	1.005189
O13	H14	0.958738
O16	H18	0.988775
O16	H17	0.958233
O19	H20	0.983237
O19	H21	0.957488

Total SCF energy

	Value	Units
Total Energy	-533.96934021	Eh
Nuclear Repulsion	395.59074468	Eh
Electronic Energy	-929.56008489	Eh
One Electron Energy	-1524.34288537	Eh
Two Electron Energy	594.78280048	Eh
Potential Energy	-1064.72675577	Eh
Kinetic Energy	530.75741556	Eh
Virial Ratio	2.00605159

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82053	0.18140	-0.63912
y	-1.05179	-0.04607	-1.09787
z	-1.02281	0.21191	-0.81091
μ [Debye]			3.83075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96934021	Eh
Dispersion correction	-0.00759632	Eh
Final Single Point Energy	-533.91733338	Eh
Nuclear Repulsion	395.59074468	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges