Disulfoton_CONF980_octanol

Title:	Disulfoton_CONF980_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384557
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_CONF980_octanol
S	0.240127	-0.583643	-1.760086
S	-3.731542	-0.908100	0.204241
S	0.350297	1.499535	0.962123
P	1.323378	0.366163	-0.263258
O	2.126179	-0.846012	0.394459
O	2.473822	1.081332	-1.117764
C	-1.176896	-1.240556	-0.795108
C	-2.354217	-0.287798	-0.796228
C	2.720106	-0.758361	1.709144
C	2.211287	2.260495	-1.904477
C	-3.039247	-0.722333	1.877400
C	1.873683	-1.490805	2.717554
C	3.475399	3.074385	-1.990323
C	-4.151425	-0.787846	2.906476
H	-0.831199	-1.472662	0.212113
H	-1.437484	-2.185590	-1.271462
H	-2.742622	-0.166074	-1.808651
H	-2.060695	0.698085	-0.434515
H	3.705884	-1.213201	1.614557
H	2.862362	0.284192	1.999456
H	1.879765	1.946968	-2.896543
H	1.407416	2.843716	-1.448684
H	-2.303889	-1.505605	2.067190
H	-2.522304	0.237165	1.933356
H	0.896642	-1.021655	2.834869
H	1.729725	-2.534256	2.435213
H	2.372204	-1.473867	3.687619
H	4.291885	2.503854	-2.433965
H	3.295983	3.944368	-2.622645
H	3.788914	3.431050	-1.009249
H	-3.731599	-0.710659	3.910331
H	-4.863445	0.027482	2.777288
H	-4.700937	-1.728766	2.853131

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	1.835939
S1	P4	2.077513
S2	C11	1.820232
S2	C8	1.811832
S3	P4	1.932091
P4	O6	1.601614
P4	O5	1.595760
O5	C9	1.445278
O6	C10	1.441620
C7	H15	1.089896
C7	H16	1.089912
C7	C8	1.514541
C8	H18	1.090393
C8	H17	1.091181
C9	H20	1.091529
C9	H19	1.089763
C9	C12	1.506584
C10	C13	1.505910
C10	H22	1.092750
C10	H21	1.091971
C11	C14	1.516651
C11	H23	1.091003
C11	H24	1.091328
C12	H25	1.090171
C12	H27	1.090796
C12	H26	1.090518
C13	H30	1.089958
C13	H29	1.090363
C13	H28	1.090400
C14	H31	1.090842
C14	H33	1.090935
C14	H32	1.090148

Solvation input


CPCM Dielectric	-0.01593353Eh
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	-2002.88398420	Eh
Nuclear Repulsion	1520.17459719	Eh
Electronic Energy	-3523.05858139	Eh
One Electron Energy	-5783.58780620	Eh
Two Electron Energy	2260.52922481	Eh
Potential Energy	-4000.73065895	Eh
Kinetic Energy	1997.84667475	Eh
Virial Ratio	2.00252137
Dispersion correction	-0.014662473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64292	1.66519	1.02228
y	0.36560	-0.47442	-0.10882
z	10.73856	-10.53194	0.20662
μ [Debye]			2.66536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8839842	Eh
Final Single Point Energy	-2002.89864667
CPCM Dielectric	-0.01593353	Eh
Nuclear Repulsion	1520.17459719	Eh
Dispersion correction	-0.014662473	Eh

Report data

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