Disulfoton_CONF776_octanol

Title:	Disulfoton_CONF776_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384589
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_CONF776_octanol
S	-0.273532	-0.781612	-1.315891
S	-3.576847	-0.718769	-0.507570
S	0.679566	0.214596	1.822516
P	1.202377	-0.155331	-0.000245
O	2.333720	-1.268493	-0.186128
O	1.827369	1.074085	-0.817103
C	-1.131709	-2.054473	-0.321786
C	-2.292667	-1.523101	0.491581
C	3.372575	-1.493130	0.787402
C	1.184718	2.362469	-0.859237
C	-3.245417	1.042962	-0.201680
C	4.390087	-0.380131	0.824399
C	2.241753	3.418889	-1.048079
C	-3.641595	1.513549	1.182472
H	-0.408712	-2.560665	0.320248
H	-1.472242	-2.789831	-1.050944
H	-1.945706	-0.836462	1.262806
H	-2.755962	-2.366799	1.007624
H	2.921309	-1.646257	1.769775
H	3.834599	-2.430936	0.482223
H	0.471933	2.368381	-1.686498
H	0.630053	2.534329	0.066426
H	-2.193211	1.244953	-0.403936
H	-3.821809	1.571179	-0.963850
H	5.198768	-0.665513	1.498446
H	4.823766	-0.197675	-0.158984
H	3.965556	0.551941	1.198602
H	2.939859	3.436935	-0.210828
H	2.803986	3.265720	-1.969662
H	1.763225	4.396742	-1.108046
H	-4.702284	1.351200	1.370362
H	-3.077521	1.000650	1.961742
H	-3.440538	2.581519	1.287160

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	1.828903
S1	P4	2.073996
S2	C8	1.815040
S2	C11	1.818546
S3	P4	1.932003
P4	O5	1.598005
P4	O6	1.602915
O5	C9	1.441333
O6	C10	1.440385
C7	H15	1.091404
C7	H16	1.090131
C7	C8	1.513851
C8	H17	1.089331
C8	H18	1.092140
C9	C12	1.508465
C9	H19	1.091854
C9	H20	1.089073
C10	H22	1.092722
C10	C13	1.506323
C10	H21	1.091997
C11	C14	1.514690
C11	H23	1.090342
C11	H24	1.091853
C12	H25	1.090755
C12	H26	1.090142
C12	H27	1.090419
C13	H29	1.090359
C13	H30	1.090313
C13	H28	1.090260
C14	H32	1.090186
C14	H33	1.091762
C14	H31	1.089367

Solvation input


CPCM Dielectric	-0.01633591Eh
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	-2002.88281161	Eh
Nuclear Repulsion	1553.43628294	Eh
Electronic Energy	-3556.31909455	Eh
One Electron Energy	-5850.37289667	Eh
Two Electron Energy	2294.05380212	Eh
Potential Energy	-4000.74490749	Eh
Kinetic Energy	1997.86209587	Eh
Virial Ratio	2.00251304
Dispersion correction	-0.015639441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.14762	-2.30137	0.84624
y	10.53392	-10.26531	0.26861
z	4.43735	-4.34292	0.09443
μ [Debye]			2.26947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88281161	Eh
Final Single Point Energy	-2002.89845105
CPCM Dielectric	-0.01633591	Eh
Nuclear Repulsion	1553.43628294	Eh
Dispersion correction	-0.015639441	Eh

Report data

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