/15H2O/15-agua/water CONF383

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF383_orca
O	-0.161776	-3.956972	0.968243
H	-1.965303	2.193717	0.857066
H	0.676587	3.548201	-2.697095
O	0.305986	-0.169824	1.702169
H	-0.469602	-0.660930	1.342907
O	-0.605423	2.362303	2.050025
H	-0.279182	1.433052	2.027077
H	0.823337	0.078732	0.896346
H	-0.828397	2.546222	2.967719
O	-2.571039	1.965877	0.126019
H	-1.980954	1.551183	-0.534914
O	-0.183953	3.587923	-2.268396
H	-0.459714	2.655768	-2.203832
O	2.921435	-2.002233	-0.595285
H	2.225632	-2.533677	-1.026020
H	2.771729	-2.163035	0.351006
O	-3.930676	-0.108590	1.162327
H	-4.600053	-0.353693	0.517049
H	-3.486003	0.684880	0.774966
O	3.075095	2.660920	-0.314450
H	3.607961	2.579589	0.482010
H	2.299563	3.210617	-0.045684
O	-1.765921	-1.647752	0.680797
H	-2.602914	-1.170557	0.890542
H	-1.693081	-1.629898	-0.292425
O	1.640644	0.403089	-0.554262
H	2.180376	-0.413077	-0.659869
H	2.250126	1.175706	-0.480384
O	-0.761509	0.907397	-1.724128
H	0.108773	0.721223	-1.309266
H	-1.064957	0.040909	-2.047633
O	0.692762	-3.435596	-1.538150
H	0.381809	-3.711960	-0.639759
H	0.801284	-4.250206	-2.039491
O	1.887042	-2.400092	2.066778
H	1.346569	-1.581035	2.068164
H	2.258970	-2.470874	2.951322
O	-1.385308	-1.782153	-2.120879
H	-2.095626	-2.281120	-2.535551
H	-0.631762	-2.406699	-2.031713
O	0.843778	4.043450	0.309333
H	0.358068	3.477390	0.936036
H	0.579605	-3.537227	1.445029
H	0.398124	3.914382	-0.551047
H	-0.856643	-3.275692	0.986144

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	0.973295
O1	H43	0.976297
H2	O10	0.976349
H3	O12	0.962232
O4	H8	0.989335
O4	H5	0.985795
O6	H7	0.985123
O6	H9	0.962136
O10	H11	0.978266
O12	H13	0.974231
O14	H16	0.971461
O14	H15	0.975760
O17	H18	0.961522
O17	H19	0.988624
O20	H22	0.987852
O20	H21	0.961722
O23	H24	0.986035
O23	H25	0.976107
O26	H28	0.986845
O26	H27	0.984170
O29	H30	0.981918
O29	H31	0.973415
O32	H34	0.962657
O32	H33	0.990038
O35	H37	0.962164
O35	H36	0.981309
O38	H40	0.982772
O38	H39	0.962015
O41	H42	0.974215
O41	H44	0.977507

Solvation input


CPCM Dielectric	-0.10187889Eh
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	-1144.34390633	Eh
Nuclear Repulsion	1453.98858022	Eh
Electronic Energy	-2598.33248654	Eh
One Electron Energy	-4477.67977191	Eh
Two Electron Energy	1879.34728537	Eh
Potential Energy	-2281.42248114	Eh
Kinetic Energy	1137.07857481	Eh
Virial Ratio	2.00638947

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04332	0.09094	0.13426
y	-2.89962	-0.43371	-3.33332
z	0.41486	-0.07927	0.33560
μ [Debye]			8.52230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34390633	Eh
Dispersion correction	-0.02070243	Eh
Final Single Point Energy	-1144.2166187	Eh
CPCM Dielectric	-0.10187889	Eh
Nuclear Repulsion	1453.98858022	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF383_orca
O	-0.161582	-3.956833	0.967498
H	-1.968319	2.189633	0.860980
H	0.673346	3.548064	-2.702275
O	0.306564	-0.169773	1.702826
H	-0.470126	-0.661879	1.347130
O	-0.606710	2.362358	2.049319
H	-0.270930	1.436308	2.028288
H	0.819123	0.080997	0.894652
H	-0.825542	2.548156	2.967631
O	-2.571116	1.967077	0.125778
H	-1.979770	1.549402	-0.532171
O	-0.184227	3.586411	-2.267424
H	-0.459691	2.654153	-2.204728
O	2.921555	-2.002264	-0.595794
H	2.225872	-2.533379	-1.027217
H	2.772380	-2.164765	0.350325
O	-3.934261	-0.107813	1.161167
H	-4.594515	-0.356759	0.507065
H	-3.486279	0.685650	0.777238
O	3.077253	2.661143	-0.312020
H	3.600388	2.577020	0.491000
H	2.300787	3.213311	-0.051269
O	-1.766312	-1.647129	0.682086
H	-2.602314	-1.167869	0.891911
H	-1.693780	-1.630620	-0.291217
O	1.640997	0.403423	-0.554212
H	2.181018	-0.412715	-0.658538
H	2.250344	1.176210	-0.480787
O	-0.761632	0.907009	-1.723230
H	0.108635	0.720990	-1.308174
H	-1.064318	0.040720	-2.048180
O	0.693156	-3.435354	-1.538920
H	0.379943	-3.711048	-0.641087
H	0.800378	-4.250037	-2.040461
O	1.887058	-2.401420	2.066761
H	1.353284	-1.577886	2.066215
H	2.256611	-2.474601	2.951982
O	-1.385538	-1.781828	-2.119986
H	-2.096601	-2.280148	-2.534205
H	-0.632033	-2.406736	-2.032087
O	0.844281	4.043379	0.307914
H	0.358547	3.478154	0.935455
H	0.579085	-3.537157	1.445273
H	0.397779	3.914478	-0.552070
H	-0.857344	-3.276365	0.986412

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	0.973385
O1	H43	0.976209
H2	O10	0.976431
H3	O12	0.962288
O4	H8	0.989317
O4	H5	0.985868
O6	H7	0.985271
O6	H9	0.962136
O10	H11	0.978284
O12	H13	0.974123
O14	H16	0.971494
O14	H15	0.975799
O17	H18	0.962164
O17	H19	0.988773
O20	H22	0.987816
O20	H21	0.962075
O23	H24	0.986213
O23	H25	0.976141
O26	H28	0.986861
O26	H27	0.984169
O29	H30	0.981957
O29	H31	0.973482
O32	H34	0.962678
O32	H33	0.990057
O35	H37	0.962050
O35	H36	0.981388
O38	H40	0.982856
O38	H39	0.962035
O41	H42	0.974282
O41	H44	0.977523

Solvation input


CPCM Dielectric	-0.10202396Eh
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	-1144.34391007	Eh
Nuclear Repulsion	1453.89383021	Eh
Electronic Energy	-2598.23774028	Eh
One Electron Energy	-4477.48438721	Eh
Two Electron Energy	1879.24664693	Eh
Potential Energy	-2281.41702824	Eh
Kinetic Energy	1137.07311816	Eh
Virial Ratio	2.00639430

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04743	0.09168	0.13912
y	-2.90118	-0.43577	-3.33695
z	0.41083	-0.07965	0.33118
μ [Debye]			8.53086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34391007	Eh
Dispersion correction	-0.02070035	Eh
Final Single Point Energy	-1144.21663393	Eh
CPCM Dielectric	-0.10202396	Eh
Nuclear Repulsion	1453.89383021	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF383_orca
O	-0.161582	-3.956833	0.967498
H	-1.968319	2.189633	0.860980
H	0.673346	3.548064	-2.702275
O	0.306564	-0.169773	1.702826
H	-0.470126	-0.661879	1.347130
O	-0.606710	2.362358	2.049319
H	-0.270930	1.436308	2.028288
H	0.819123	0.080997	0.894652
H	-0.825542	2.548156	2.967631
O	-2.571116	1.967077	0.125778
H	-1.979770	1.549402	-0.532171
O	-0.184227	3.586411	-2.267424
H	-0.459691	2.654153	-2.204728
O	2.921555	-2.002264	-0.595794
H	2.225872	-2.533379	-1.027217
H	2.772380	-2.164765	0.350325
O	-3.934261	-0.107813	1.161167
H	-4.594515	-0.356759	0.507065
H	-3.486279	0.685650	0.777238
O	3.077253	2.661143	-0.312020
H	3.600388	2.577020	0.491000
H	2.300787	3.213311	-0.051269
O	-1.766312	-1.647129	0.682086
H	-2.602314	-1.167869	0.891911
H	-1.693780	-1.630620	-0.291217
O	1.640997	0.403423	-0.554212
H	2.181018	-0.412715	-0.658538
H	2.250344	1.176210	-0.480787
O	-0.761632	0.907009	-1.723230
H	0.108635	0.720990	-1.308174
H	-1.064318	0.040720	-2.048180
O	0.693156	-3.435354	-1.538920
H	0.379943	-3.711048	-0.641087
H	0.800378	-4.250037	-2.040461
O	1.887058	-2.401420	2.066761
H	1.353284	-1.577886	2.066215
H	2.256611	-2.474601	2.951982
O	-1.385538	-1.781828	-2.119986
H	-2.096601	-2.280148	-2.534205
H	-0.632033	-2.406736	-2.032087
O	0.844281	4.043379	0.307914
H	0.358547	3.478154	0.935455
H	0.579085	-3.537157	1.445273
H	0.397779	3.914478	-0.552070
H	-0.857344	-3.276365	0.986412

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	0.973385
O1	H43	0.976209
H2	O10	0.976431
H3	O12	0.962288
O4	H8	0.989317
O4	H5	0.985868
O6	H7	0.985271
O6	H9	0.962136
O10	H11	0.978284
O12	H13	0.974123
O14	H16	0.971494
O14	H15	0.975799
O17	H18	0.962164
O17	H19	0.988773
O20	H22	0.987816
O20	H21	0.962075
O23	H24	0.986213
O23	H25	0.976141
O26	H28	0.986861
O26	H27	0.984169
O29	H30	0.981957
O29	H31	0.973482
O32	H34	0.962678
O32	H33	0.990057
O35	H37	0.962050
O35	H36	0.981388
O38	H40	0.982856
O38	H39	0.962035
O41	H42	0.974282
O41	H44	0.977523

Solvation input


CPCM Dielectric	-0.10202305Eh
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	-1144.34392421	Eh
Nuclear Repulsion	1453.89383021	Eh
Electronic Energy	-2598.23775441	Eh
One Electron Energy	-4477.48504667	Eh
Two Electron Energy	1879.24729225	Eh
Potential Energy	-2281.41795901	Eh
Kinetic Energy	1137.07403481	Eh
Virial Ratio	2.00639351

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04743	0.09167	0.13910
y	-2.90118	-0.43574	-3.33692
z	0.41083	-0.07960	0.33123
μ [Debye]			8.53079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34392421	Eh
Dispersion correction	-0.02070035	Eh
Final Single Point Energy	-1144.21664807	Eh
CPCM Dielectric	-0.10202305	Eh
Nuclear Repulsion	1453.89383021	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF383_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496797
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