Disulfoton_CONF757_octanol

Title:	Disulfoton_CONF757_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384591
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_CONF757_octanol
S	-0.137816	-1.103530	-0.977646
S	-3.824259	0.383624	0.994670
S	1.024686	1.120872	1.349623
P	1.333444	0.206184	-0.322320
O	2.615310	-0.750315	-0.398422
O	1.560399	1.142936	-1.597115
C	-1.668354	-0.148595	-0.639647
C	-2.267412	-0.501757	0.706726
C	2.927984	-1.672394	0.666893
C	2.142757	2.459388	-1.490748
C	-4.986933	-0.663024	0.067637
C	4.100696	-1.172085	1.471205
C	3.621057	2.421369	-1.192755
C	-5.358017	-1.943152	0.789037
H	-2.342622	-0.402455	-1.458491
H	-1.452917	0.917113	-0.717052
H	-1.588059	-0.212467	1.509217
H	-2.433484	-1.576596	0.796745
H	2.056989	-1.833607	1.307488
H	3.157403	-2.622039	0.182583
H	1.952733	2.921649	-2.458257
H	1.603643	3.032785	-0.733878
H	-5.870829	-0.043805	-0.092703
H	-4.573033	-0.869756	-0.920935
H	3.864687	-0.238777	1.985017
H	4.360675	-1.916051	2.226603
H	4.978268	-1.013855	0.842541
H	4.013229	3.438843	-1.228342
H	3.830461	2.024946	-0.198281
H	4.165022	1.827956	-1.927836
H	-4.485914	-2.571336	0.974841
H	-5.831411	-1.732691	1.747745
H	-6.058731	-2.527097	0.188412

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	P4	2.075912
S1	C7	1.835399
S2	C8	1.813997
S2	C11	1.818426
S3	P4	1.930642
P4	O6	1.598160
P4	O5	1.601207
O5	C9	1.443222
O6	C10	1.443434
C7	C8	1.515359
C7	H16	1.090018
C7	H15	1.090682
C8	H17	1.090505
C8	H18	1.091312
C9	H19	1.093153
C9	H20	1.090420
C9	C12	1.507475
C10	H21	1.088976
C10	C13	1.508515
C10	H22	1.091916
C11	C14	1.515536
C11	H24	1.091479
C11	H23	1.091061
C12	H26	1.091650
C12	H25	1.091223
C12	H27	1.091049
C13	H28	1.091017
C13	H29	1.090862
C13	H30	1.090129
C14	H31	1.090735
C14	H32	1.089732
C14	H33	1.092127

Solvation input


CPCM Dielectric	-0.01751338Eh
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	-2002.88421425	Eh
Nuclear Repulsion	1501.81450802	Eh
Electronic Energy	-3504.69872226	Eh
One Electron Energy	-5747.10974384	Eh
Two Electron Energy	2242.41102158	Eh
Potential Energy	-4000.72384010	Eh
Kinetic Energy	1997.83962585	Eh
Virial Ratio	2.00252502
Dispersion correction	-0.014419286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37535	1.55702	0.18167
y	-3.83491	3.05648	-0.77843
z	1.59696	-2.41547	-0.81851
μ [Debye]			2.90801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88421425	Eh
Final Single Point Energy	-2002.89863353
CPCM Dielectric	-0.01751338	Eh
Nuclear Repulsion	1501.81450802	Eh
Dispersion correction	-0.014419286	Eh

Report data

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