Disulfoton_CONF224_octanol

Title:	Disulfoton_CONF224_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384662
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_CONF224_octanol
S	0.475505	-1.665111	-0.910405
S	-3.724107	-0.281627	-0.446587
S	0.654785	0.518011	1.708561
P	1.341780	0.002501	-0.019109
O	2.902432	-0.350042	-0.084151
O	1.212806	1.095205	-1.180723
C	-1.259913	-1.509435	-0.353595
C	-2.023905	-0.410277	-1.064407
C	3.631129	-0.897390	1.030438
C	1.666943	2.450501	-0.982422
C	-3.446866	0.686514	1.069080
C	3.312262	-2.349501	1.287427
C	0.973085	3.332093	-1.987277
C	-4.744494	0.806121	1.844476
H	-1.254380	-1.378181	0.728090
H	-1.700244	-2.483670	-0.568150
H	-2.084405	-0.617649	-2.133430
H	-1.539399	0.560616	-0.952148
H	4.679348	-0.773059	0.762042
H	3.439585	-0.292980	1.919395
H	1.437878	2.773199	0.036034
H	2.750623	2.480567	-1.112167
H	-2.684662	0.200706	1.679435
H	-3.070368	1.673353	0.794558
H	3.475721	-2.962813	0.401206
H	3.971716	-2.718115	2.074380
H	2.285895	-2.492343	1.625946
H	1.194728	3.030017	-3.011202
H	-0.108102	3.321873	-1.846199
H	1.317666	4.358744	-1.860960
H	-4.585414	1.406230	2.741196
H	-5.524138	1.291840	1.256520
H	-5.115050	-0.169729	2.159078

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	1.829193
S1	P4	2.079849
S2	C8	1.813543
S2	C11	1.819727
S3	P4	1.929393
P4	O6	1.599995
P4	O5	1.601297
O5	C9	1.439756
O6	C10	1.443049
C7	H15	1.089633
C7	H16	1.090440
C7	C8	1.515614
C8	H17	1.090630
C8	H18	1.090863
C9	C12	1.508756
C9	H19	1.089155
C9	H20	1.091900
C10	H22	1.091833
C10	H21	1.092638
C10	C13	1.506113
C11	H23	1.090641
C11	C14	1.516372
C11	H24	1.091313
C12	H27	1.090151
C12	H26	1.090895
C12	H25	1.090073
C13	H28	1.090320
C13	H30	1.090277
C13	H29	1.090400
C14	H31	1.090662
C14	H32	1.090624
C14	H33	1.090215

Solvation input


CPCM Dielectric	-0.01513533Eh
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	-2002.88577205	Eh
Nuclear Repulsion	1528.91830681	Eh
Electronic Energy	-3531.80407886	Eh
One Electron Energy	-5801.19521780	Eh
Two Electron Energy	2269.39113894	Eh
Potential Energy	-4000.74082621	Eh
Kinetic Energy	1997.85505416	Eh
Virial Ratio	2.00251806
Dispersion correction	-0.014853313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.88399	4.95184	1.06785
y	6.88767	-6.44537	0.44230
z	4.06521	-3.94513	0.12009
μ [Debye]			2.95370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88577205	Eh
Final Single Point Energy	-2002.90062536
CPCM Dielectric	-0.01513533	Eh
Nuclear Repulsion	1528.91830681	Eh
Dispersion correction	-0.014853313	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License