Disulfoton_CONF726_octanol

Title:	Disulfoton_CONF726_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384594
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_CONF726_octanol
S	-0.363427	0.118279	-1.640273
S	-3.434641	-0.767205	1.450609
S	1.044002	1.369311	1.197442
P	1.257937	0.223116	-0.339489
O	1.577975	-1.312534	-0.036580
O	2.435182	0.582452	-1.365024
C	-1.768866	0.292414	-0.484820
C	-1.959367	-0.917412	0.408111
C	2.407060	-1.717834	1.071986
C	2.648983	1.939743	-1.802243
C	-4.747508	-1.097996	0.234851
C	3.856612	-1.330886	0.904797
C	3.802507	2.568041	-1.060931
C	-6.087848	-1.176970	0.940958
H	-2.626874	0.442335	-1.141306
H	-1.630207	1.202428	0.097941
H	-1.119882	-1.021740	1.097094
H	-2.019347	-1.836830	-0.176744
H	1.996361	-1.306622	1.996590
H	2.298444	-2.800688	1.110782
H	2.854110	1.877987	-2.870487
H	1.738753	2.531757	-1.678825
H	-4.764254	-0.309055	-0.518161
H	-4.526023	-2.039358	-0.271433
H	4.004873	-0.252167	0.950686
H	4.431612	-1.771687	1.719807
H	4.268839	-1.702339	-0.033295
H	3.981558	3.567870	-1.457806
H	3.588891	2.663614	0.003186
H	4.719298	1.990872	-1.184889
H	-6.104726	-1.977522	1.680946
H	-6.333010	-0.242350	1.446718
H	-6.877968	-1.376611	0.216257

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	2.081310
S1	C7	1.827745
S2	C8	1.812677
S2	C11	1.819646
S3	P4	1.929168
P4	O6	1.602108
P4	O5	1.597623
O5	C9	1.442418
O6	C10	1.441912
C7	H16	1.089478
C7	H15	1.090701
C7	C8	1.515683
C8	H17	1.091016
C8	H18	1.091321
C9	H20	1.088979
C9	H19	1.092090
C9	C12	1.509597
C10	H21	1.089512
C10	H22	1.092809
C10	C13	1.508284
C11	H24	1.091578
C11	C14	1.517015
C11	H23	1.090750
C12	H25	1.089827
C12	H27	1.089920
C12	H26	1.090492
C13	H28	1.090517
C13	H30	1.090411
C13	H29	1.089546
C14	H31	1.090298
C14	H33	1.090568
C14	H32	1.090602

Solvation input


CPCM Dielectric	-0.01696772Eh
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	-2002.88519457	Eh
Nuclear Repulsion	1508.04805564	Eh
Electronic Energy	-3510.93325021	Eh
One Electron Energy	-5759.58432830	Eh
Two Electron Energy	2248.65107809	Eh
Potential Energy	-4000.74055994	Eh
Kinetic Energy	1997.85536537	Eh
Virial Ratio	2.00251761
Dispersion correction	-0.014550779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.39141	2.53553	0.14412
y	-2.36157	1.95958	-0.40199
z	0.99992	-2.06240	-1.06248
μ [Debye]			2.91059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88519457	Eh
Final Single Point Energy	-2002.89974535
CPCM Dielectric	-0.01696772	Eh
Nuclear Repulsion	1508.04805564	Eh
Dispersion correction	-0.014550779	Eh

Report data

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