Temephos_CONF391_water

Title:	Temephos_CONF391_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392104
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_CONF391_water
S	0.115399	-3.311788	0.557741
S	-4.587805	1.593034	2.557194
S	3.780799	2.288236	-1.139831
P	-5.395886	0.931096	0.950327
P	5.257783	1.077155	-0.988392
O	-4.392558	0.439867	-0.216088
O	4.947577	-0.473989	-1.329827
O	-6.308256	1.940180	0.123773
O	-6.342062	-0.341920	1.076828
O	6.518681	1.333148	-1.924913
O	5.941162	0.932205	0.441315
C	-1.198732	-2.148201	0.326358
C	1.529471	-2.409549	-0.007752
C	-3.340716	-0.426143	0.017437
C	3.802156	-1.099136	-0.873396
C	-1.025996	-0.778893	0.509227
C	2.627348	-2.287722	0.834448
C	-2.456247	-2.646553	0.000236
C	1.581065	-1.879287	-1.295221
C	-2.095361	0.085663	0.344507
C	3.774294	-1.637447	0.400620
C	-3.534930	-1.787113	-0.141951
C	2.711256	-1.205393	-1.723881
C	-5.917613	3.306628	-0.064142
C	-7.314009	-0.432613	2.127455
C	6.350883	1.662256	-3.310752
C	6.196002	2.083642	1.257727
H	-0.058149	-0.374518	0.774610
H	2.593465	-2.693474	1.836760
H	-2.602313	-3.707663	-0.156241
H	0.735756	-1.979203	-1.963492
H	-1.957384	1.151677	0.466891
H	4.632206	-1.553981	1.054169
H	-4.508330	-2.176414	-0.409735
H	2.752937	-0.784188	-2.719635
H	-6.728276	3.789834	-0.602556
H	-5.003478	3.376139	-0.653814
H	-5.772407	3.807782	0.892635
H	-8.065544	0.351187	2.034615
H	-7.793054	-1.402049	2.023213
H	-6.838961	-0.367770	3.105930
H	5.884095	0.841433	-3.855544
H	5.751314	2.564662	-3.428286
H	7.345937	1.836720	-3.710709
H	6.909839	2.753721	0.779172
H	5.273164	2.622997	1.469106
H	6.619150	1.714694	2.187893

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	1.770146
S1	C12	1.770427
S2	P4	1.916554
S3	P5	1.916020
P4	O9	1.591170
P4	O6	1.615084
P4	O8	1.591811
P5	O11	1.591251
P5	O10	1.591373
P5	O7	1.618287
O6	C14	1.382345
O7	C15	1.382435
O8	C24	1.433560
O9	C25	1.434128
O10	C26	1.434231
O11	C27	1.434322
C12	C16	1.392222
C12	C18	1.391422
C13	C17	1.389056
C13	C19	1.393347
C14	C22	1.383966
C14	C20	1.385579
C15	C21	1.383355
C15	C23	1.387328
C16	H28	1.081977
C16	C20	1.384966
C17	C21	1.388002
C17	H29	1.081856
C18	H30	1.082485
C18	C22	1.386510
C19	C23	1.383913
C19	H31	1.082181
C20	H32	1.081851
C21	H33	1.081714
C22	H34	1.082022
C23	H35	1.081978
C24	H37	1.090040
C24	H36	1.086532
C24	H38	1.089799
C25	H41	1.089628
C25	H40	1.086350
C25	H39	1.089847
C26	H42	1.090156
C26	H44	1.086525
C26	H43	1.089786
C27	H45	1.089763
C27	H47	1.086456
C27	H46	1.089594

Solvation input


CPCM Dielectric	-0.03447141Eh
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	-2950.72199699	Eh
Nuclear Repulsion	3288.55945843	Eh
Electronic Energy	-6239.28145541	Eh
One Electron Energy	-10609.29126437	Eh
Two Electron Energy	4370.00980895	Eh
Potential Energy	-5893.28486412	Eh
Kinetic Energy	2942.56286713	Eh
Virial Ratio	2.00277280
Dispersion correction	-0.023156472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58733	0.85136	0.26403
y	6.96727	-6.40993	0.55734
z	-1.33680	0.60909	-0.72771
μ [Debye]			2.42459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72199699	Eh
Final Single Point Energy	-2950.74515346
CPCM Dielectric	-0.03447141	Eh
Nuclear Repulsion	3288.55945843	Eh
Dispersion correction	-0.023156472	Eh

Report data

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