Disulfoton_CONF837_octanol

Title:	Disulfoton_CONF837_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384575
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_CONF837_octanol
S	-0.306006	-0.486057	-1.995464
S	-2.043194	-1.867130	0.740719
S	-0.346477	1.855171	0.535897
P	0.662234	0.542668	-0.460940
O	1.462367	-0.533509	0.409093
O	1.834994	1.112198	-1.393976
C	-2.077415	-0.341453	-1.609876
C	-2.654306	-1.568281	-0.931348
C	1.249626	-0.841501	1.794340
C	2.945790	1.833926	-0.828566
C	-2.981496	-0.613067	1.661425
C	2.516642	-0.580512	2.569919
C	3.697113	2.490253	-1.958537
C	-2.654123	-0.708502	3.139336
H	-2.562200	-0.197454	-2.577396
H	-2.240907	0.569401	-1.032386
H	-2.432492	-2.464254	-1.512805
H	-3.743181	-1.475748	-0.902589
H	0.424462	-0.247820	2.189714
H	0.962099	-1.891015	1.848782
H	2.577676	2.583024	-0.122856
H	3.591087	1.141556	-0.283464
H	-2.725096	0.377352	1.284166
H	-4.047773	-0.776817	1.494122
H	2.371187	-0.885479	3.607186
H	3.358255	-1.149262	2.172598
H	2.777281	0.478650	2.565870
H	4.103032	1.753019	-2.652082
H	3.060524	3.179082	-2.514476
H	4.532595	3.060748	-1.551981
H	-2.927291	-1.679678	3.553255
H	-1.591988	-0.546739	3.326274
H	-3.204793	0.054549	3.690497

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	1.818647
S1	P4	2.085792
S2	C8	1.805153
S2	C11	1.816806
S3	P4	1.932316
P4	O6	1.603211
P4	O5	1.598539
O5	C9	1.434931
O6	C10	1.440294
C7	H16	1.090816
C7	H15	1.091718
C7	C8	1.516018
C8	H17	1.090899
C8	H18	1.093178
C9	H19	1.090721
C9	H20	1.089548
C9	C12	1.508300
C10	H22	1.092209
C10	H21	1.093015
C10	C13	1.507344
C11	H24	1.091673
C11	C14	1.516741
C11	H23	1.090411
C12	H26	1.090712
C12	H27	1.090767
C12	H25	1.090910
C13	H30	1.090313
C13	H28	1.090545
C13	H29	1.090321
C14	H32	1.090525
C14	H31	1.090474
C14	H33	1.090533

Solvation input


CPCM Dielectric	-0.01669780Eh
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	-2002.88238265	Eh
Nuclear Repulsion	1573.70950805	Eh
Electronic Energy	-3576.59189070	Eh
One Electron Energy	-5891.36864216	Eh
Two Electron Energy	2314.77675146	Eh
Potential Energy	-4000.74092642	Eh
Kinetic Energy	1997.85854377	Eh
Virial Ratio	2.00251461
Dispersion correction	-0.016167203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.31321	-2.49621	-0.18300
y	0.81001	-0.97795	-0.16794
z	11.87301	-11.41910	0.45391
μ [Debye]			1.31519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88238265	Eh
Final Single Point Energy	-2002.89854986
CPCM Dielectric	-0.0166978	Eh
Nuclear Repulsion	1573.70950805	Eh
Dispersion correction	-0.016167203	Eh

Report data

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