Disulfoton_CONF442_octanol

Title:	Disulfoton_CONF442_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384624
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_CONF442_octanol
S	-0.057567	-1.497556	-0.556313
S	-3.445530	-0.728350	-0.572526
S	1.345372	0.071510	2.148818
P	1.176003	-0.015432	0.228173
O	2.531648	-0.235057	-0.598433
O	0.595075	1.296706	-0.482541
C	-1.241675	-1.763265	0.801318
C	-2.359986	-0.745638	0.881896
C	3.673664	-0.929803	-0.064604
C	1.188585	2.590621	-0.241508
C	-2.912322	0.776438	-1.440914
C	3.486102	-2.426082	-0.025789
C	0.238691	3.645699	-0.743552
C	-3.350732	2.058211	-0.762498
H	-0.687095	-1.801418	1.740247
H	-1.638989	-2.762766	0.620472
H	-1.971268	0.257579	1.064479
H	-2.976697	-0.999281	1.747106
H	4.495909	-0.659700	-0.726083
H	3.902593	-0.539607	0.928957
H	1.375514	2.715867	0.827576
H	2.146493	2.645282	-0.762845
H	-1.831914	0.745575	-1.577946
H	-3.358794	0.698655	-2.434082
H	4.421214	-2.887808	0.294227
H	2.712787	-2.725791	0.681617
H	3.235422	-2.827846	-1.007568
H	0.687795	4.628311	-0.594722
H	0.033820	3.531434	-1.808264
H	-0.705141	3.625717	-0.198642
H	-4.436352	2.110694	-0.679523
H	-2.933324	2.150740	0.240995
H	-3.015362	2.923590	-1.337757

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	C7	1.820954
S1	P4	2.081779
S2	C8	1.814951
S2	C11	1.817359
S3	P4	1.930058
P4	O6	1.601343
P4	O5	1.602899
O5	C9	1.439391
O6	C10	1.443803
C7	C8	1.514159
C7	H16	1.090672
C7	H15	1.091147
C8	H17	1.091276
C8	H18	1.092362
C9	C12	1.508488
C9	H19	1.089310
C9	H20	1.091707
C10	H21	1.092506
C10	H22	1.091956
C10	C13	1.505834
C11	H24	1.091682
C11	C14	1.515056
C11	H23	1.089501
C12	H26	1.090076
C12	H25	1.090888
C12	H27	1.090021
C13	H29	1.090248
C13	H28	1.090583
C13	H30	1.090021
C14	H32	1.090775
C14	H31	1.090051
C14	H33	1.091914

Solvation input


CPCM Dielectric	-0.01539739Eh
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	-2002.88332636	Eh
Nuclear Repulsion	1564.28868845	Eh
Electronic Energy	-3567.17201481	Eh
One Electron Energy	-5872.04383881	Eh
Two Electron Energy	2304.87182400	Eh
Potential Energy	-4000.74355786	Eh
Kinetic Energy	1997.86023151	Eh
Virial Ratio	2.00251424
Dispersion correction	-0.016443128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.53667	2.43708	0.90041
y	10.44452	-9.73180	0.71272
z	-3.06540	2.83022	-0.23518
μ [Debye]			2.97946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88332636	Eh
Final Single Point Energy	-2002.89976948
CPCM Dielectric	-0.01539739	Eh
Nuclear Repulsion	1564.28868845	Eh
Dispersion correction	-0.016443128	Eh

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