/15H2O/15-agua/water CONF550

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF550_orca
O	-1.439475	2.031265	-0.504354
H	0.635725	1.469049	2.902247
H	1.564965	1.838908	-2.206522
O	1.532364	-1.226109	-0.544839
H	1.083360	-1.647627	0.215904
O	1.202294	1.421290	-0.549247
H	0.237386	1.618037	-0.530206
H	1.037802	-1.540365	-1.329643
H	1.282110	0.431321	-0.539109
O	-0.073070	1.043633	3.436212
H	-0.157517	1.587677	4.225756
O	1.696403	2.025297	-3.162322
H	1.345414	2.912917	-3.282999
O	-2.390338	0.933015	1.851352
H	-1.605602	0.984569	2.428511
H	-2.107704	1.361818	1.019968
O	-2.401611	-1.683447	1.077802
H	-2.424268	-0.741442	1.364055
H	-1.497234	-1.985377	1.293884
O	-0.279335	0.403602	-4.215398
H	-0.117935	-0.460911	-3.797951
H	0.426413	0.983823	-3.860090
O	-2.465432	-1.684135	-1.550026
H	-2.456999	-1.691350	-0.551050
H	-3.128186	-2.328119	-1.818324
O	3.536685	-0.324389	2.211235
H	3.331551	-0.760218	1.376933
H	3.106506	0.549789	2.128637
O	-0.034110	-1.958563	-2.675492
H	-0.928495	-1.941170	-2.261105
H	0.073389	-2.846913	-3.029632
O	0.217881	-2.436584	1.556163
H	0.389171	-3.383739	1.560800
H	0.641719	-2.080385	2.380732
O	1.985279	1.956585	1.928470
H	2.294500	2.864955	2.003921
H	1.713623	1.832474	0.982082
O	-2.470985	0.874146	-2.631036
H	-2.594928	-0.024646	-2.267594
H	-1.707220	0.775325	-3.243071
O	1.390435	-1.341263	3.677093
H	0.845976	-0.532736	3.728669
H	-1.844782	1.628744	-1.322337
H	2.209544	-1.039087	3.232502
H	-1.555472	2.982748	-0.595359

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	H45	0.962838
O1	H43	0.997694
H2	O10	0.984118
H3	O12	0.982634
O4	H8	0.979421
O4	H5	0.978781
O6	H7	0.984946
O6	H9	0.993233
O10	H11	0.962546
O12	H13	0.962094
O14	H16	0.977217
O14	H15	0.975490
O17	H18	0.984798
O17	H19	0.977625
O20	H21	0.973496
O20	H22	0.980296
O23	H25	0.962259
O23	H24	0.999038
O26	H28	0.977785
O26	H27	0.963373
O29	H31	0.962360
O29	H30	0.985872
O32	H33	0.962530
O32	H34	0.993192
O35	H36	0.962521
O35	H37	0.992396
O38	H40	0.983712
O38	H39	0.977384
O41	H44	0.979751
O41	H42	0.976121

Solvation input


CPCM Dielectric	-0.10957243Eh
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	-1144.34652584	Eh
Nuclear Repulsion	1446.97252388	Eh
Electronic Energy	-2591.31904972	Eh
One Electron Energy	-4463.81159721	Eh
Two Electron Energy	1872.49254749	Eh
Potential Energy	-2281.45666966	Eh
Kinetic Energy	1137.11014382	Eh
Virial Ratio	2.00636384

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06562	0.18593	0.25156
y	0.62375	0.06283	0.68658
z	0.33159	0.31502	0.64661
μ [Debye]			2.48107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34652584	Eh
Dispersion correction	-0.0199633	Eh
Final Single Point Energy	-1144.22153145	Eh
CPCM Dielectric	-0.10957243	Eh
Nuclear Repulsion	1446.97252388	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF550_orca
O	-1.437304	2.031698	-0.505482
H	0.637810	1.468333	2.903832
H	1.568194	1.832961	-2.208092
O	1.535518	-1.228341	-0.547462
H	1.084944	-1.647386	0.213615
O	1.203056	1.418919	-0.550573
H	0.237716	1.614262	-0.538752
H	1.037241	-1.538031	-1.331240
H	1.285833	0.429081	-0.533138
O	-0.074302	1.044488	3.434821
H	-0.159428	1.587713	4.224785
O	1.694106	2.024521	-3.163693
H	1.345603	2.913833	-3.277967
O	-2.388891	0.932499	1.849619
H	-1.605563	0.982861	2.428840
H	-2.103132	1.359981	1.018731
O	-2.399574	-1.684146	1.077542
H	-2.422268	-0.742597	1.365488
H	-1.494482	-1.985585	1.290983
O	-0.281969	0.404128	-4.215214
H	-0.120578	-0.460584	-3.798157
H	0.425186	0.983701	-3.861552
O	-2.466521	-1.683086	-1.549520
H	-2.457362	-1.689424	-0.550557
H	-3.129067	-2.327724	-1.816699
O	3.530930	-0.321356	2.219300
H	3.349049	-0.760671	1.381943
H	3.103192	0.551832	2.120068
O	-0.036574	-1.958233	-2.676061
H	-0.930956	-1.940736	-2.261449
H	0.071042	-2.846440	-3.030408
O	0.221006	-2.436448	1.554807
H	0.391590	-3.383607	1.562009
H	0.641605	-2.078814	2.380415
O	1.981755	1.956252	1.926955
H	2.293715	2.863656	2.002699
H	1.707797	1.833468	0.981220
O	-2.471915	0.875621	-2.630048
H	-2.595548	-0.024708	-2.270365
H	-1.703832	0.781123	-3.237442
O	1.384972	-1.340954	3.679382
H	0.845043	-0.529267	3.730334
H	-1.849047	1.629605	-1.320637
H	2.206023	-1.043100	3.236442
H	-1.554810	2.983063	-0.593913

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	H45	0.962665
O1	H43	0.997842
H2	O10	0.984224
H3	O12	0.982712
O4	H8	0.979028
O4	H5	0.978700
O6	H7	0.984977
O6	H9	0.993446
O10	H11	0.962488
O12	H13	0.961971
O14	H16	0.977125
O14	H15	0.975518
O17	H18	0.984857
O17	H19	0.977555
O20	H21	0.973504
O20	H22	0.980332
O23	H25	0.962242
O23	H24	0.999025
O26	H28	0.977376
O26	H27	0.962936
O29	H31	0.962317
O29	H30	0.985966
O32	H33	0.962425
O32	H34	0.993194
O35	H36	0.962517
O35	H37	0.992242
O38	H40	0.983773
O38	H39	0.977369
O41	H44	0.979305
O41	H42	0.976194

Solvation input


CPCM Dielectric	-0.10944483Eh
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	-1144.34655524	Eh
Nuclear Repulsion	1447.17877364	Eh
Electronic Energy	-2591.52532888	Eh
One Electron Energy	-4464.23827112	Eh
Two Electron Energy	1872.71294224	Eh
Potential Energy	-2281.46199696	Eh
Kinetic Energy	1137.11544172	Eh
Virial Ratio	2.00635917

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09732	0.18819	0.28551
y	0.62067	0.06576	0.68643
z	0.33485	0.31529	0.65013
μ [Debye]			2.51030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34655524	Eh
Dispersion correction	-0.01996614	Eh
Final Single Point Energy	-1144.22154004	Eh
CPCM Dielectric	-0.10944483	Eh
Nuclear Repulsion	1447.17877364	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF550_orca
O	-1.437304	2.031698	-0.505482
H	0.637810	1.468333	2.903832
H	1.568194	1.832961	-2.208092
O	1.535518	-1.228341	-0.547462
H	1.084944	-1.647386	0.213615
O	1.203056	1.418919	-0.550573
H	0.237716	1.614262	-0.538752
H	1.037241	-1.538031	-1.331240
H	1.285833	0.429081	-0.533138
O	-0.074302	1.044488	3.434821
H	-0.159428	1.587713	4.224785
O	1.694106	2.024521	-3.163693
H	1.345603	2.913833	-3.277967
O	-2.388891	0.932499	1.849619
H	-1.605563	0.982861	2.428840
H	-2.103132	1.359981	1.018731
O	-2.399574	-1.684146	1.077542
H	-2.422268	-0.742597	1.365488
H	-1.494482	-1.985585	1.290983
O	-0.281969	0.404128	-4.215214
H	-0.120578	-0.460584	-3.798157
H	0.425186	0.983701	-3.861552
O	-2.466521	-1.683086	-1.549520
H	-2.457362	-1.689424	-0.550557
H	-3.129067	-2.327724	-1.816699
O	3.530930	-0.321356	2.219300
H	3.349049	-0.760671	1.381943
H	3.103192	0.551832	2.120068
O	-0.036574	-1.958233	-2.676061
H	-0.930956	-1.940736	-2.261449
H	0.071042	-2.846440	-3.030408
O	0.221006	-2.436448	1.554807
H	0.391590	-3.383607	1.562009
H	0.641605	-2.078814	2.380415
O	1.981755	1.956252	1.926955
H	2.293715	2.863656	2.002699
H	1.707797	1.833468	0.981220
O	-2.471915	0.875621	-2.630048
H	-2.595548	-0.024708	-2.270365
H	-1.703832	0.781123	-3.237442
O	1.384972	-1.340954	3.679382
H	0.845043	-0.529267	3.730334
H	-1.849047	1.629605	-1.320637
H	2.206023	-1.043100	3.236442
H	-1.554810	2.983063	-0.593913

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	H45	0.962665
O1	H43	0.997842
H2	O10	0.984224
H3	O12	0.982712
O4	H8	0.979028
O4	H5	0.978700
O6	H7	0.984977
O6	H9	0.993446
O10	H11	0.962488
O12	H13	0.961971
O14	H16	0.977125
O14	H15	0.975518
O17	H18	0.984857
O17	H19	0.977555
O20	H21	0.973504
O20	H22	0.980332
O23	H25	0.962242
O23	H24	0.999025
O26	H28	0.977376
O26	H27	0.962936
O29	H31	0.962317
O29	H30	0.985966
O32	H33	0.962425
O32	H34	0.993194
O35	H36	0.962517
O35	H37	0.992242
O38	H40	0.983773
O38	H39	0.977369
O41	H44	0.979305
O41	H42	0.976194

Solvation input


CPCM Dielectric	-0.10944624Eh
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	-1144.34656758	Eh
Nuclear Repulsion	1447.17877364	Eh
Electronic Energy	-2591.52534122	Eh
One Electron Energy	-4464.23884422	Eh
Two Electron Energy	1872.71350301	Eh
Potential Energy	-2281.46279393	Eh
Kinetic Energy	1137.11622636	Eh
Virial Ratio	2.00635849

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09732	0.18801	0.28533
y	0.62067	0.06580	0.68647
z	0.33485	0.31524	0.65009
μ [Debye]			2.51017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34656758	Eh
Dispersion correction	-0.01996614	Eh
Final Single Point Energy	-1144.22155238	Eh
CPCM Dielectric	-0.10944624	Eh
Nuclear Repulsion	1447.17877364	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF550_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496827
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
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