Temephos_CONF390_octanol

Title:	Temephos_CONF390_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392465
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_CONF390_octanol
S	0.138070	-3.174365	0.969623
S	-4.097107	2.121697	-0.452815
S	5.060031	1.969883	1.128725
P	-5.419380	0.894373	0.189818
P	5.468786	1.075056	-0.515983
O	-5.119939	-0.675745	-0.062150
O	4.233745	0.418072	-1.321809
O	-6.886119	1.006734	-0.415153
O	-5.710654	0.894151	1.754425
O	6.114642	1.948861	-1.679080
O	6.468877	-0.159483	-0.438970
C	-1.400483	-2.362466	0.644085
C	1.326737	-2.056068	0.285202
C	-3.876108	-1.217434	0.184484
C	3.291802	-0.399489	-0.736947
C	-2.312633	-2.228930	1.683806
C	2.445942	-2.599525	-0.336614
C	-1.742655	-1.928400	-0.634651
C	1.204765	-0.674080	0.400268
C	-3.559384	-1.663577	1.455414
C	3.440580	-1.771832	-0.834497
C	-2.972956	-1.336876	-0.861979
C	2.180843	0.157487	-0.122454
C	-7.109428	1.189317	-1.816871
C	-5.720091	2.110628	2.510032
C	5.597889	3.244665	-2.001364
C	7.631351	-0.119025	0.397368
H	-2.054363	-2.558070	2.682040
H	2.546061	-3.672007	-0.445224
H	-1.047373	-2.040346	-1.456699
H	0.344921	-0.235159	0.889316
H	-4.270621	-1.573031	2.265904
H	4.306451	-2.196132	-1.326085
H	-3.238119	-0.992052	-1.852851
H	2.074245	1.231935	-0.053245
H	-6.547819	2.042261	-2.199023
H	-8.173067	1.377323	-1.940532
H	-6.836344	0.293703	-2.375831
H	-5.822284	1.825962	3.554124
H	-4.790325	2.664153	2.377725
H	-6.562477	2.741912	2.225871
H	6.267637	3.672446	-2.743137
H	4.595053	3.172246	-2.423794
H	5.575378	3.891070	-1.123385
H	8.331927	0.645504	0.060306
H	7.362326	0.068204	1.437013
H	8.103324	-1.095032	0.319382

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	1.769731
S1	C12	1.769831
S2	P4	1.915126
S3	P5	1.916471
P4	O9	1.591489
P4	O8	1.590578
P4	O6	1.618154
P5	O7	1.614407
P5	O10	1.591685
P5	O11	1.590660
O6	C14	1.378902
O7	C15	1.377580
O8	C24	1.431089
O9	C25	1.432078
O10	C26	1.431785
O11	C27	1.432635
C12	C16	1.389557
C12	C18	1.393076
C13	C17	1.390906
C13	C19	1.392124
C14	C20	1.383698
C14	C22	1.387456
C15	C21	1.383827
C15	C23	1.386382
C16	H28	1.082362
C16	C20	1.387867
C17	C21	1.386459
C17	H29	1.082607
C18	C22	1.383914
C18	H30	1.082456
C19	H31	1.082197
C19	C23	1.384727
C20	H32	1.082105
C21	H33	1.082322
C22	H34	1.082147
C23	H35	1.081939
C24	H38	1.090475
C24	H37	1.087183
C24	H36	1.090394
C25	H40	1.090119
C25	H41	1.090358
C25	H39	1.087017
C26	H44	1.090501
C26	H42	1.087100
C26	H43	1.090583
C27	H46	1.090088
C27	H47	1.086936
C27	H45	1.090377

Solvation input


CPCM Dielectric	-0.02952724Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73665985	Eh
Nuclear Repulsion	3284.52225835	Eh
Electronic Energy	-6235.25891820	Eh
One Electron Energy	-10600.97647517	Eh
Two Electron Energy	4365.71755698	Eh
Potential Energy	-5893.30790895	Eh
Kinetic Energy	2942.57124910	Eh
Virial Ratio	2.00277492
Dispersion correction	-0.023002237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06965	-0.32877	-0.39842
y	6.42272	-6.03469	0.38804
z	-2.09385	1.44051	-0.65334
μ [Debye]			2.18087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73665985	Eh
Final Single Point Energy	-2950.75966209
CPCM Dielectric	-0.02952724	Eh
Nuclear Repulsion	3284.52225835	Eh
Dispersion correction	-0.023002237	Eh

Report data

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