Disulfoton_CONF49_octanol

Title:	Disulfoton_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384618
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_CONF49_octanol
S	0.150836	-0.615238	-1.821269
S	-3.866798	-1.065614	0.013616
S	0.351024	1.208714	1.091653
P	1.233137	0.050463	-0.178702
O	1.779736	-1.330752	0.414741
O	2.523076	0.648656	-0.914249
C	-1.324027	-1.341834	-1.007966
C	-2.438511	-0.329788	-0.830160
C	2.266107	-1.450309	1.766929
C	2.743682	2.056465	-1.115325
C	-3.287656	-1.054719	1.738730
C	3.558532	-0.706038	1.996027
C	1.931710	2.608288	-2.261017
C	-3.370876	0.304850	2.402892
H	-1.016770	-1.793209	-0.064563
H	-1.638506	-2.154607	-1.662606
H	-2.795777	0.016813	-1.800868
H	-2.095375	0.545536	-0.278798
H	1.491006	-1.114354	2.459087
H	2.404152	-2.520795	1.913392
H	2.533835	2.595188	-0.189103
H	3.810303	2.143587	-1.317825
H	-3.918065	-1.776629	2.261309
H	-2.271093	-1.450386	1.777498
H	3.923948	-0.936432	2.997615
H	4.328215	-1.005617	1.284064
H	3.427606	0.375132	1.937097
H	2.213865	3.649216	-2.424328
H	2.119457	2.063001	-3.186336
H	0.861248	2.586611	-2.053289
H	-2.773017	1.050512	1.878488
H	-4.399303	0.662602	2.444603
H	-2.993612	0.246023	3.425803

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	1.834291
S1	P4	2.076670
S2	C8	1.814773
S2	C11	1.819764
S3	P4	1.932219
P4	O5	1.599594
P4	O6	1.600877
O5	C9	1.441965
O6	C10	1.439106
C7	C8	1.515891
C7	H15	1.090025
C7	H16	1.089977
C8	H18	1.089924
C8	H17	1.090892
C9	H20	1.089242
C9	C12	1.508903
C9	H19	1.092122
C10	H22	1.089163
C10	H21	1.091854
C10	C13	1.508780
C11	H24	1.091538
C11	H23	1.091631
C11	C14	1.515409
C12	H27	1.090662
C12	H25	1.090774
C12	H26	1.090436
C13	H30	1.090646
C13	H29	1.090322
C13	H28	1.090786
C14	H31	1.090159
C14	H33	1.091850
C14	H32	1.089674

Solvation input


CPCM Dielectric	-0.01597560Eh
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	-2002.88418407	Eh
Nuclear Repulsion	1545.09333716	Eh
Electronic Energy	-3547.97752123	Eh
One Electron Energy	-5833.51380814	Eh
Two Electron Energy	2285.53628691	Eh
Potential Energy	-4000.73037648	Eh
Kinetic Energy	1997.84619241	Eh
Virial Ratio	2.00252171
Dispersion correction	-0.015935930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.86724	-0.68356	1.18368
y	4.18836	-4.26612	-0.07776
z	8.66675	-8.20601	0.46073
μ [Debye]			3.23461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88418407	Eh
Final Single Point Energy	-2002.90012
CPCM Dielectric	-0.0159756	Eh
Nuclear Repulsion	1545.09333716	Eh
Dispersion correction	-0.015935930	Eh

Report data

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