Temephos_CONF266_water

Title:	Temephos_CONF266_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392138
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF266_water
S	0.016309	-2.765095	0.659901
S	-6.468120	-0.447181	1.590828
S	6.620666	-0.911251	-0.369760
P	-5.943607	0.796748	0.231834
P	5.917527	0.870549	-0.382514
O	-4.836749	0.280645	-0.827203
O	4.343319	1.014387	-0.726976
O	-5.294441	2.168005	0.714419
O	-7.066923	1.306703	-0.775320
O	5.983608	1.704842	0.972414
O	6.536365	1.897218	-1.430763
C	-1.412375	-1.811348	0.228061
C	1.326252	-1.649387	0.245501
C	-3.709544	-0.415024	-0.428075
C	3.380999	0.095230	-0.373670
C	-1.439514	-0.423410	0.326834
C	2.208649	-1.232159	1.232745
C	-2.551937	-2.493799	-0.188055
C	1.492183	-1.202315	-1.063123
C	-2.584844	0.278181	-0.010920
C	3.246181	-0.362326	0.926813
C	-3.708496	-1.796918	-0.503168
C	2.514127	-0.323922	-1.373054
C	-5.763202	2.833791	1.895215
C	-8.025762	0.389827	-1.320122
C	7.188218	1.736230	1.750316
C	6.930248	1.465137	-2.740464
H	-0.568172	0.124346	0.660018
H	2.084369	-1.568926	2.253338
H	-2.543412	-3.572564	-0.279297
H	0.820173	-1.532988	-1.844138
H	-2.592642	1.358603	0.046063
H	3.909873	-0.027043	1.712628
H	-4.591118	-2.327884	-0.834287
H	2.641374	0.033803	-2.386502
H	-5.155418	3.727162	2.005868
H	-5.639414	2.201734	2.773598
H	-6.809404	3.121139	1.797222
H	-8.678499	0.971364	-1.964776
H	-7.539145	-0.386891	-1.909783
H	-8.616505	-0.070691	-0.528979
H	6.968201	2.323930	2.636896
H	7.487012	0.731799	2.049130
H	8.000171	2.208800	1.198396
H	7.726869	0.724548	-2.681628
H	6.086653	1.049853	-3.291072
H	7.296023	2.347076	-3.258391

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.769882
S1	C12	1.771230
S2	P4	1.915552
S3	P5	1.915562
P4	O8	1.592059
P4	O9	1.592561
P4	O6	1.616495
P5	O10	1.592558
P5	O11	1.592431
P5	O7	1.617861
O6	C14	1.383420
O7	C15	1.376857
O8	C24	1.434325
O9	C25	1.434170
O10	C26	1.434295
O11	C27	1.434278
C12	C16	1.391713
C12	C18	1.391939
C13	C17	1.388292
C13	C19	1.392804
C14	C20	1.385461
C14	C22	1.383933
C15	C23	1.387777
C15	C21	1.385204
C16	C20	1.384951
C16	H28	1.081797
C17	C21	1.388048
C17	H29	1.081882
C18	H30	1.082650
C18	C22	1.386567
C19	C23	1.382751
C19	H31	1.082094
C20	H32	1.081952
C21	H33	1.081853
C22	H34	1.081936
C23	H35	1.082236
C24	H37	1.089209
C24	H38	1.089362
C24	H36	1.086166
C25	H39	1.086200
C25	H41	1.089478
C25	H40	1.089856
C26	H44	1.089590
C26	H43	1.089701
C26	H42	1.086197
C27	H45	1.089284
C27	H47	1.086212
C27	H46	1.089625

Solvation input


CPCM Dielectric	-0.03600594Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72145844	Eh
Nuclear Repulsion	3244.79726652	Eh
Electronic Energy	-6195.51872496	Eh
One Electron Energy	-10521.40253241	Eh
Two Electron Energy	4325.88380745	Eh
Potential Energy	-5893.28678801	Eh
Kinetic Energy	2942.56532957	Eh
Virial Ratio	2.00277177
Dispersion correction	-0.023054598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.69684	-0.34338	0.35346
y	9.26840	-7.32108	1.94732
z	-1.82207	1.08033	-0.74173
μ [Debye]			5.37225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72145844	Eh
Final Single Point Energy	-2950.74451304
CPCM Dielectric	-0.03600594	Eh
Nuclear Repulsion	3244.79726652	Eh
Dispersion correction	-0.023054598	Eh

Report data

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