Disulfoton_CONF479_octanol

Title:	Disulfoton_CONF479_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384620
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_CONF479_octanol
S	-0.177141	1.003377	1.826653
S	-3.842891	-0.362001	-0.318708
S	3.028531	0.823941	1.078424
P	1.271032	0.240614	0.548702
O	0.966582	-1.328891	0.581650
O	0.849224	0.591918	-0.960185
C	-1.708139	0.099273	1.375222
C	-2.366465	0.602609	0.105279
C	1.972664	-2.304546	0.233849
C	1.333911	1.746565	-1.666418
C	-3.121130	-1.972430	-0.769826
C	2.347010	-2.286260	-1.227964
C	0.721669	3.041093	-1.188366
C	-2.147475	-1.930949	-1.931126
H	-2.365839	0.253520	2.232420
H	-1.477574	-0.964031	1.336067
H	-1.678373	0.603265	-0.737871
H	-2.711484	1.630106	0.236592
H	2.850744	-2.148905	0.864070
H	1.528723	-3.260313	0.507682
H	2.422941	1.781880	-1.592326
H	1.075444	1.561342	-2.708673
H	-2.660356	-2.428818	0.107988
H	-3.984517	-2.592170	-1.020438
H	1.476319	-2.418525	-1.870936
H	2.860361	-1.367559	-1.514110
H	3.032157	-3.113539	-1.419890
H	1.005006	3.278430	-0.162760
H	1.082604	3.851439	-1.823401
H	-0.366512	3.025344	-1.253969
H	-1.248996	-1.360314	-1.694759
H	-1.826942	-2.945718	-2.179206
H	-2.603814	-1.495120	-2.820663

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	1.834434
S1	P4	2.076577
S2	C8	1.813855
S2	C11	1.821518
S3	P4	1.926053
P4	O6	1.605639
P4	O5	1.599100
O5	C9	1.443977
O6	C10	1.437670
C7	H15	1.091398
C7	C8	1.516409
C7	H16	1.088719
C8	H18	1.091802
C8	H17	1.088289
C9	H20	1.088834
C9	H19	1.091983
C9	C12	1.509095
C10	C13	1.509694
C10	H21	1.092119
C10	H22	1.089683
C11	H24	1.091935
C11	H23	1.091403
C11	C14	1.516029
C12	H26	1.090605
C12	H25	1.090417
C12	H27	1.091170
C13	H28	1.090173
C13	H29	1.090965
C13	H30	1.090270
C14	H32	1.092722
C14	H33	1.090627
C14	H31	1.090302

Solvation input


CPCM Dielectric	-0.01739671Eh
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	-2002.88393128	Eh
Nuclear Repulsion	1566.82025349	Eh
Electronic Energy	-3569.70418477	Eh
One Electron Energy	-5876.44347889	Eh
Two Electron Energy	2306.73929412	Eh
Potential Energy	-4000.70799078	Eh
Kinetic Energy	1997.82405950	Eh
Virial Ratio	2.00253269
Dispersion correction	-0.017580173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.28624	3.87297	-0.41327
y	-7.77679	6.73336	-1.04343
z	-16.19166	14.77466	-1.41700
μ [Debye]			4.59457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88393128	Eh
Final Single Point Energy	-2002.90151146
CPCM Dielectric	-0.01739671	Eh
Nuclear Repulsion	1566.82025349	Eh
Dispersion correction	-0.017580173	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License