Temephos_CONF26_water

Title:	Temephos_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392139
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_CONF26_water
S	-0.078692	-3.979137	-0.401522
S	-2.825206	1.941025	1.704422
S	2.945832	1.993701	-1.577831
P	-4.462955	1.288757	0.955421
P	4.506445	1.270563	-0.734457
O	-4.573377	-0.314824	0.767543
O	4.581730	-0.341495	-0.629876
O	-4.854612	1.772145	-0.508739
O	-5.805240	1.586314	1.756230
O	5.917228	1.592621	-1.398763
O	4.773620	1.665883	0.784293
C	-1.407221	-2.856900	-0.061050
C	1.292666	-2.857092	-0.455216
C	-3.502317	-1.132933	0.478203
C	3.470786	-1.155299	-0.557281
C	-1.662556	-1.779707	-0.905628
C	1.490895	-1.912575	0.549054
C	-2.220063	-3.072740	1.043972
C	2.204644	-2.953394	-1.498935
C	-2.703911	-0.909638	-0.635589
C	2.572970	-1.051680	0.495965
C	-3.273602	-2.210599	1.315094
C	3.299428	-2.101963	-1.550645
C	-4.759152	3.150967	-0.890380
C	-5.886065	1.378589	3.171681
C	6.100746	1.502139	-2.817641
C	4.688957	3.034133	1.207912
H	-1.044045	-1.610578	-1.777414
H	0.797533	-1.836778	1.376630
H	-2.027380	-3.902279	1.711292
H	2.058969	-3.678147	-2.289111
H	-2.896516	-0.082143	-1.305642
H	2.719452	-0.322787	1.282628
H	-3.902902	-2.371921	2.180477
H	4.005237	-2.168953	-2.368331
H	-5.505548	3.750038	-0.370005
H	-4.947917	3.189606	-1.959489
H	-3.764418	3.546468	-0.686221
H	-5.129301	1.961006	3.696577
H	-6.873526	1.712358	3.477669
H	-5.770807	0.323329	3.419001
H	5.967717	0.477583	-3.165066
H	5.408477	2.158391	-3.344384
H	7.120154	1.819026	-3.019371
H	5.481563	3.631163	0.757915
H	3.719909	3.463277	0.953909
H	4.808889	3.032556	2.287444

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	1.772707
S1	C12	1.772097
S2	P4	1.915379
S3	P5	1.915652
P4	O9	1.591089
P4	O8	1.590856
P4	O6	1.618321
P5	O11	1.591937
P5	O10	1.592273
P5	O7	1.617200
O6	C14	1.378474
O7	C15	1.379037
O8	C24	1.433845
O9	C25	1.432894
O10	C26	1.433555
O11	C27	1.434827
C12	C16	1.392427
C12	C18	1.388659
C13	C17	1.392826
C13	C19	1.389362
C14	C22	1.383496
C14	C20	1.388469
C15	C21	1.387854
C15	C23	1.382862
C16	H28	1.082207
C16	C20	1.383604
C17	C21	1.383779
C17	H29	1.082302
C18	C22	1.388070
C18	H30	1.081932
C19	C23	1.387862
C19	H31	1.082066
C20	H32	1.082042
C21	H33	1.082396
C22	H34	1.082096
C23	H35	1.082250
C24	H38	1.089770
C24	H36	1.089396
C24	H37	1.086333
C25	H41	1.089966
C25	H40	1.086329
C25	H39	1.089687
C26	H42	1.090007
C26	H44	1.086418
C26	H43	1.089661
C27	H46	1.089833
C27	H45	1.089572
C27	H47	1.086175

Solvation input


CPCM Dielectric	-0.03667031Eh
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	-2950.72154150	Eh
Nuclear Repulsion	3366.09253505	Eh
Electronic Energy	-6316.81407655	Eh
One Electron Energy	-10764.68816617	Eh
Two Electron Energy	4447.87408962	Eh
Potential Energy	-5893.28253039	Eh
Kinetic Energy	2942.56098889	Eh
Virial Ratio	2.00277328
Dispersion correction	-0.023659545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17139	-0.22847	-0.05708
y	9.82613	-8.82273	1.00339
z	0.70425	-0.58660	0.11766
μ [Debye]			2.57200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7215415	Eh
Final Single Point Energy	-2950.74520105
CPCM Dielectric	-0.03667031	Eh
Nuclear Repulsion	3366.09253505	Eh
Dispersion correction	-0.023659545	Eh

Report data

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