Disulfoton_CONF1040_octanol

Title:	Disulfoton_CONF1040_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384702
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_CONF1040_octanol
S	-0.588007	0.069573	-1.745101
S	-3.083475	-1.503797	-0.072677
S	0.690240	2.171014	0.613802
P	0.861180	0.487897	-0.315600
O	0.857126	-0.822199	0.599257
O	2.194021	0.258466	-1.174317
C	-2.055145	0.867907	-1.013233
C	-2.583746	0.210172	0.242466
C	1.457285	-0.849244	1.908921
C	2.674651	1.267382	-2.085089
C	-3.444308	-2.046067	1.622673
C	2.964684	-0.779719	1.865615
C	3.849823	2.006954	-1.495700
C	-2.210826	-2.258936	2.478999
H	-2.799577	0.855386	-1.811270
H	-1.811697	1.911292	-0.811579
H	-3.446923	0.787064	0.583671
H	-1.836012	0.246181	1.035743
H	1.043554	-0.038891	2.513132
H	1.126820	-1.792360	2.342134
H	2.959048	0.736992	-2.993423
H	1.873395	1.961884	-2.350562
H	-4.129828	-1.334371	2.087308
H	-3.995058	-2.981825	1.511030
H	3.324199	0.187122	1.512835
H	3.351657	-0.923264	2.875004
H	3.385233	-1.561810	1.233592
H	3.563935	2.561872	-0.602980
H	4.662975	1.327526	-1.239757
H	4.228688	2.721120	-2.227191
H	-1.537150	-2.984821	2.024727
H	-1.658390	-1.332694	2.637635
H	-2.497643	-2.636179	3.462592

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	1.823585
S1	P4	2.078127
S2	C11	1.816169
S2	C8	1.812935
S3	P4	1.930257
P4	O5	1.597915
P4	O6	1.602030
O5	C9	1.440882
O6	C10	1.441673
C7	C8	1.512883
C7	H16	1.090222
C7	H15	1.091421
C8	H18	1.090730
C8	H17	1.092840
C9	H20	1.089196
C9	H19	1.092207
C9	C12	1.509623
C10	C13	1.508435
C10	H21	1.089617
C10	H22	1.093078
C11	H23	1.091941
C11	H24	1.091528
C11	C14	1.516603
C12	H25	1.090177
C12	H27	1.089945
C12	H26	1.090513
C13	H29	1.090113
C13	H28	1.089319
C13	H30	1.090253
C14	H32	1.090080
C14	H33	1.091802
C14	H31	1.089546

Solvation input


CPCM Dielectric	-0.01773177Eh
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	-2002.88275259	Eh
Nuclear Repulsion	1564.83737717	Eh
Electronic Energy	-3567.72012976	Eh
One Electron Energy	-5873.50400311	Eh
Two Electron Energy	2305.78387336	Eh
Potential Energy	-4000.74717721	Eh
Kinetic Energy	1997.86442463	Eh
Virial Ratio	2.00251185
Dispersion correction	-0.016178370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.20372	-4.99616	0.20756
y	-3.13103	3.18190	0.05087
z	11.56940	-10.88118	0.68822
μ [Debye]			1.83171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88275259	Eh
Final Single Point Energy	-2002.89893096
CPCM Dielectric	-0.01773177	Eh
Nuclear Repulsion	1564.83737717	Eh
Dispersion correction	-0.016178370	Eh

Report data

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