Disulfoton_CONF832_octanol

Title:	Disulfoton_CONF832_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384577
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_CONF832_octanol
S	-0.306294	-0.018543	-1.404869
S	-3.576020	-0.818440	1.494411
S	1.076073	0.824022	1.617527
P	1.350613	0.129511	-0.162444
O	1.973996	-1.339784	-0.242033
O	2.348839	0.949596	-1.107813
C	-1.500067	-0.888175	-0.314381
C	-2.372988	0.071076	0.468315
C	2.881970	-1.844608	0.759344
C	2.311489	2.384106	-1.228526
C	-4.859449	-1.210530	0.267439
C	4.234626	-1.177089	0.714038
C	3.716005	2.883765	-1.447511
C	-5.739979	-0.030385	-0.090371
H	-0.956077	-1.563809	0.345124
H	-2.090588	-1.506534	-0.990883
H	-2.893359	0.763974	-0.194656
H	-1.764821	0.668209	1.148176
H	2.425790	-1.740537	1.745743
H	2.965532	-2.907983	0.539994
H	1.666212	2.640057	-2.071013
H	1.881504	2.825854	-0.326636
H	-4.389269	-1.638035	-0.619766
H	-5.452892	-2.008896	0.716378
H	4.684382	-1.243166	-0.276742
H	4.186076	-0.127985	1.007532
H	4.899395	-1.681442	1.416628
H	4.165897	2.444235	-2.338311
H	3.693857	3.965163	-1.585232
H	4.353963	2.667192	-0.590283
H	-6.267899	0.348333	0.784480
H	-5.164373	0.790889	-0.518812
H	-6.485668	-0.326641	-0.830976

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	2.076266
S1	C7	1.835897
S2	C11	1.818347
S2	C8	1.814221
S3	P4	1.930289
P4	O6	1.600849
P4	O5	1.598051
O5	C9	1.442921
O6	C10	1.440064
C7	H16	1.090293
C7	H15	1.089657
C7	C8	1.514849
C8	H18	1.090250
C8	H17	1.091066
C9	H19	1.091748
C9	C12	1.509077
C9	H20	1.088974
C10	C13	1.506744
C10	H22	1.092444
C10	H21	1.091640
C11	C14	1.515290
C11	H24	1.091379
C11	H23	1.091312
C12	H25	1.090088
C12	H26	1.090466
C12	H27	1.090836
C13	H30	1.090291
C13	H29	1.090357
C13	H28	1.090465
C14	H32	1.090585
C14	H31	1.089721
C14	H33	1.091932

Solvation input


CPCM Dielectric	-0.01767722Eh
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	-2002.88482264	Eh
Nuclear Repulsion	1496.46048698	Eh
Electronic Energy	-3499.34530963	Eh
One Electron Energy	-5736.40697374	Eh
Two Electron Energy	2237.06166411	Eh
Potential Energy	-4000.73336672	Eh
Kinetic Energy	1997.84854408	Eh
Virial Ratio	2.00252085
Dispersion correction	-0.014110528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.84867	1.96538	0.11671
y	1.97825	-2.13553	-0.15729
z	-3.32102	2.11397	-1.20706
μ [Debye]			3.10822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88482264	Eh
Final Single Point Energy	-2002.89893317
CPCM Dielectric	-0.01767722	Eh
Nuclear Repulsion	1496.46048698	Eh
Dispersion correction	-0.014110528	Eh

Report data

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