Disulfoton_CONF596_octanol

Title:	Disulfoton_CONF596_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384604
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_CONF596_octanol
S	0.172859	-1.770147	-0.928163
S	-2.596180	0.411369	-0.875517
S	0.211271	0.100424	1.947370
P	0.908154	-0.156341	0.164707
O	2.489569	-0.435071	0.085741
O	0.802232	1.063891	-0.854692
C	-1.479688	-2.079871	-0.231203
C	-2.604559	-1.391821	-0.978368
C	3.124337	-1.438122	0.895165
C	0.940676	2.434429	-0.435117
C	-3.247447	0.664278	0.800051
C	4.583377	-1.086885	1.034519
C	0.355170	3.317862	-1.505279
C	-3.158014	2.135181	1.157313
H	-1.464682	-1.824313	0.828946
H	-1.607056	-3.162128	-0.298107
H	-3.558265	-1.770733	-0.601812
H	-2.565128	-1.644779	-2.038861
H	2.645669	-1.484267	1.876552
H	2.999477	-2.410947	0.414515
H	0.422135	2.583938	0.514098
H	1.999193	2.653814	-0.279110
H	-4.281940	0.318466	0.840999
H	-2.660118	0.075749	1.505219
H	5.081723	-1.855987	1.625131
H	5.081333	-1.036113	0.065869
H	4.717443	-0.133499	1.546210
H	0.864279	3.189676	-2.460741
H	-0.707157	3.118240	-1.645279
H	0.464996	4.360683	-1.206377
H	-3.723875	2.758190	0.463614
H	-3.564087	2.301407	2.155772
H	-2.123239	2.478776	1.157222

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	1.820053
S1	P4	2.083121
S2	C11	1.815390
S2	C8	1.806140
S3	P4	1.931181
P4	O5	1.607731
P4	O6	1.593537
O5	C9	1.436736
O6	C10	1.439995
C7	H16	1.091778
C7	H15	1.090620
C7	C8	1.515587
C8	H18	1.090957
C8	H17	1.093126
C9	C12	1.507178
C9	H19	1.092874
C9	H20	1.092247
C10	H22	1.092212
C10	H21	1.091901
C10	C13	1.506160
C11	H23	1.091530
C11	C14	1.516308
C11	H24	1.090222
C12	H27	1.090296
C12	H25	1.090270
C12	H26	1.090331
C13	H30	1.090358
C13	H28	1.090198
C13	H29	1.089948
C14	H33	1.090329
C14	H32	1.090618
C14	H31	1.090668

Solvation input


CPCM Dielectric	-0.01608807Eh
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	-2002.88299259	Eh
Nuclear Repulsion	1581.99626466	Eh
Electronic Energy	-3584.87925724	Eh
One Electron Energy	-5908.17458315	Eh
Two Electron Energy	2323.29532591	Eh
Potential Energy	-4000.75275118	Eh
Kinetic Energy	1997.86975859	Eh
Virial Ratio	2.00250929
Dispersion correction	-0.015886092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.94257	1.76637	-0.17620
y	7.91999	-8.49995	-0.57996
z	3.36356	-3.10248	0.26108
μ [Debye]			1.67752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88299259	Eh
Final Single Point Energy	-2002.89887868
CPCM Dielectric	-0.01608807	Eh
Nuclear Repulsion	1581.99626466	Eh
Dispersion correction	-0.015886092	Eh

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