Disulfoton_CONF239_octanol

Title:	Disulfoton_CONF239_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384661
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF239_octanol
S	0.260188	-0.555624	-1.589447
S	-3.558002	-1.558147	0.444410
S	-0.052115	1.738079	0.920543
P	1.088452	0.461087	0.042405
O	1.641319	-0.622490	1.073858
O	2.443101	1.011090	-0.614457
C	-1.508393	-0.609541	-1.132885
C	-1.804766	-1.585128	-0.012320
C	2.551804	-1.686261	0.715358
C	2.421691	2.072514	-1.590113
C	-3.594494	-0.059481	1.473856
C	3.962827	-1.358417	1.132102
C	3.794043	2.688595	-1.655489
C	-5.019418	0.245606	1.891225
H	-2.016717	-0.909586	-2.049500
H	-1.822280	0.405382	-0.893281
H	-1.208342	-1.372526	0.877028
H	-1.568775	-2.604084	-0.322718
H	2.187471	-2.567322	1.242997
H	2.493683	-1.902579	-0.354103
H	2.131986	1.657591	-2.557835
H	1.675743	2.818435	-1.305167
H	-2.961692	-0.217168	2.348891
H	-3.178753	0.779105	0.914092
H	4.373495	-0.518496	0.572697
H	4.021059	-1.130877	2.196866
H	4.597674	-2.225811	0.943756
H	3.791774	3.479948	-2.405902
H	4.079677	3.132821	-0.701892
H	4.551009	1.958986	-1.944423
H	-5.655936	0.445162	1.028673
H	-5.461533	-0.575240	2.457300
H	-5.035064	1.131161	2.527579

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	P4	2.093481
S1	C7	1.827357
S2	C8	1.811951
S2	C11	1.818541
S3	P4	1.924247
P4	O6	1.602824
P4	O5	1.594897
O5	C9	1.445377
O6	C10	1.441868
C7	C8	1.515016
C7	H15	1.090231
C7	H16	1.089038
C8	H17	1.091724
C8	H18	1.091013
C9	H20	1.092666
C9	C12	1.507363
C9	H19	1.089683
C10	C13	1.505716
C10	H22	1.092717
C10	H21	1.092051
C11	H23	1.091325
C11	C14	1.515811
C11	H24	1.090597
C12	H26	1.090361
C12	H25	1.089518
C12	H27	1.091273
C13	H29	1.090078
C13	H28	1.090580
C13	H30	1.090325
C14	H31	1.090401
C14	H33	1.090596
C14	H32	1.090731

Solvation input


CPCM Dielectric	-0.01671830Eh
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	-2002.88601254	Eh
Nuclear Repulsion	1519.64041796	Eh
Electronic Energy	-3522.52643050	Eh
One Electron Energy	-5782.51862508	Eh
Two Electron Energy	2259.99219458	Eh
Potential Energy	-4000.72656651	Eh
Kinetic Energy	1997.84055396	Eh
Virial Ratio	2.00252546
Dispersion correction	-0.014705049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.48039	-2.18791	1.29248
y	0.86440	-1.29528	-0.43087
z	1.53449	-2.57829	-1.04380
μ [Debye]			4.36248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88601254	Eh
Final Single Point Energy	-2002.90071759
CPCM Dielectric	-0.0167183	Eh
Nuclear Repulsion	1519.64041796	Eh
Dispersion correction	-0.014705049	Eh

Report data

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