Disulfoton_CONF294_octanol

Title:	Disulfoton_CONF294_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384655
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_CONF294_octanol
S	-0.108543	0.430692	-1.866853
S	-3.432528	-1.768032	0.099126
S	0.078755	1.631455	1.334280
P	0.995858	0.797266	-0.138288
O	1.628317	-0.648660	0.158364
O	2.197420	1.706977	-0.666214
C	-1.743787	0.001927	-1.165512
C	-1.779613	-1.375454	-0.537881
C	2.447146	-0.855766	1.331715
C	3.141213	1.270666	-1.670165
C	-3.405889	-0.885300	1.690857
C	1.703699	-1.667873	2.361648
C	3.104132	2.212364	-2.846653
C	-2.601838	-1.589257	2.765094
H	-2.423804	0.059172	-2.016094
H	-2.021917	0.786435	-0.462221
H	-1.053641	-1.470045	0.270385
H	-1.535804	-2.138979	-1.277289
H	3.338242	-1.378415	0.984161
H	2.771142	0.097910	1.754850
H	4.123066	1.273007	-1.195707
H	2.937034	0.245526	-1.988511
H	-3.042996	0.131291	1.530268
H	-4.452109	-0.798927	1.989195
H	2.364057	-1.864798	3.206955
H	0.832018	-1.132410	2.736261
H	1.380878	-2.627932	1.958745
H	2.137050	2.193763	-3.350056
H	3.320155	3.237682	-2.546013
H	3.862119	1.908591	-3.569326
H	-3.001042	-2.581648	2.971713
H	-1.554107	-1.699205	2.483212
H	-2.629835	-1.015385	3.693238

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	1.830230
S1	P4	2.083750
S2	C11	1.820311
S2	C8	1.814393
S3	P4	1.924943
P4	O6	1.596882
P4	O5	1.605836
O5	C9	1.445727
O6	C10	1.445348
C7	H16	1.089691
C7	H15	1.090500
C7	C8	1.514062
C8	H18	1.090476
C8	H17	1.090540
C9	H20	1.092481
C9	H19	1.089958
C9	C12	1.507645
C10	H21	1.090482
C10	C13	1.507413
C10	H22	1.092678
C11	H23	1.091301
C11	H24	1.091349
C11	C14	1.515268
C12	H26	1.089442
C12	H25	1.090594
C12	H27	1.090072
C13	H29	1.090104
C13	H30	1.090449
C13	H28	1.090417
C14	H32	1.090544
C14	H33	1.091588
C14	H31	1.089447

Solvation input


CPCM Dielectric	-0.01859947Eh
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	-2002.88363156	Eh
Nuclear Repulsion	1546.42028467	Eh
Electronic Energy	-3549.30391623	Eh
One Electron Energy	-5835.97148334	Eh
Two Electron Energy	2286.66756711	Eh
Potential Energy	-4000.73009434	Eh
Kinetic Energy	1997.84646278	Eh
Virial Ratio	2.00252130
Dispersion correction	-0.016557796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.48135	-2.85906	1.62229
y	-7.64692	6.81407	-0.83285
z	6.60691	-6.94675	-0.33984
μ [Debye]			4.71498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88363156	Eh
Final Single Point Energy	-2002.90018936
CPCM Dielectric	-0.01859947	Eh
Nuclear Repulsion	1546.42028467	Eh
Dispersion correction	-0.016557796	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License