Disulfoton_CONF1027_octanol

Title:	Disulfoton_CONF1027_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384705
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_CONF1027_octanol
S	-0.195464	-0.188674	2.198163
S	-3.612137	-0.394675	-0.651460
S	3.030852	0.189744	1.615458
P	1.313931	-0.048850	0.777650
O	1.092409	-1.347090	-0.124175
O	0.894156	1.104332	-0.263818
C	-1.645106	-0.779086	1.236160
C	-2.317247	0.301194	0.411824
C	2.121147	-1.881259	-0.986832
C	0.917476	2.487165	0.131614
C	-2.596683	-1.076114	-1.998456
C	2.342355	-1.047928	-2.224654
C	0.593297	3.333336	-1.071479
C	-2.026467	-0.026807	-2.932216
H	-2.327402	-1.157634	1.998453
H	-1.334174	-1.631705	0.636139
H	-1.606405	0.843719	-0.208138
H	-2.798863	1.033020	1.061272
H	3.045353	-1.994483	-0.416333
H	1.765614	-2.876526	-1.247963
H	0.186449	2.648206	0.928763
H	1.905622	2.735407	0.526554
H	-1.802952	-1.694961	-1.574710
H	-3.258555	-1.752755	-2.541939
H	1.412076	-0.880477	-2.768431
H	2.796650	-0.082890	-2.000906
H	3.023706	-1.582636	-2.887766
H	-0.401626	3.118708	-1.463067
H	0.616397	4.384497	-0.782254
H	1.321962	3.191872	-1.870086
H	-1.343338	0.650296	-2.418021
H	-1.461949	-0.506462	-3.734640
H	-2.815920	0.569922	-3.388665

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	1.837253
S1	P4	2.077422
S2	C11	1.819314
S2	C8	1.814262
S3	P4	1.925271
P4	O6	1.609564
P4	O5	1.596179
O5	C9	1.444928
O6	C10	1.438450
C7	H16	1.087963
C7	H15	1.090833
C7	C8	1.516017
C8	H17	1.088110
C8	H18	1.090553
C9	H20	1.088646
C9	H19	1.091992
C9	C12	1.508502
C10	H21	1.093518
C10	H22	1.092719
C10	C13	1.506164
C11	H23	1.092035
C11	H24	1.091463
C11	C14	1.515948
C12	H26	1.089837
C12	H25	1.090483
C12	H27	1.090811
C13	H29	1.090470
C13	H30	1.090293
C13	H28	1.090540
C14	H31	1.090656
C14	H33	1.089801
C14	H32	1.092078

Solvation input


CPCM Dielectric	-0.01820540Eh
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	-2002.88606473	Eh
Nuclear Repulsion	1562.96549435	Eh
Electronic Energy	-3565.85155909	Eh
One Electron Energy	-5868.53654271	Eh
Two Electron Energy	2302.68498362	Eh
Potential Energy	-4000.71366636	Eh
Kinetic Energy	1997.82760162	Eh
Virial Ratio	2.00253198
Dispersion correction	-0.017363845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.81564	4.22936	-0.58628
y	4.58557	-4.51847	0.06711
z	-22.04414	20.30434	-1.73980
μ [Debye]			4.66968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88606473	Eh
Final Single Point Energy	-2002.90342858
CPCM Dielectric	-0.0182054	Eh
Nuclear Repulsion	1562.96549435	Eh
Dispersion correction	-0.017363845	Eh

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