Disulfoton_CONF661_octanol

Title:	Disulfoton_CONF661_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384599
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_CONF661_octanol
S	0.155538	-1.012456	1.860910
S	-3.666090	-0.955846	-0.388003
S	3.133165	0.139565	0.997322
P	1.244231	0.272143	0.647111
O	0.789727	0.015482	-0.872316
O	0.541138	1.675249	0.945240
C	-1.579034	-0.641155	1.382047
C	-2.091140	-1.554051	0.284336
C	1.540812	-0.818283	-1.773968
C	1.176582	2.938006	0.658781
C	-3.039406	0.322551	-1.523474
C	1.474252	-2.287727	-1.434417
C	1.276911	3.238773	-0.816882
C	-2.490960	-0.238136	-2.820780
H	-1.651730	0.411278	1.113956
H	-2.160326	-0.772279	2.295052
H	-2.265180	-2.558662	0.671265
H	-1.373804	-1.647846	-0.529273
H	1.105175	-0.627499	-2.753805
H	2.577304	-0.475597	-1.797936
H	0.551843	3.675454	1.160341
H	2.161195	2.957580	1.130790
H	-3.882738	0.986978	-1.718504
H	-2.286877	0.920740	-1.004344
H	0.448342	-2.653023	-1.393572
H	1.995515	-2.848173	-2.211566
H	1.961459	-2.513190	-0.485563
H	0.309433	3.155151	-1.312753
H	1.624735	4.265639	-0.938097
H	1.990907	2.591804	-1.326684
H	-3.267320	-0.750405	-3.388856
H	-2.093678	0.566346	-3.443271
H	-1.679628	-0.946910	-2.649052

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	1.837366
S1	P4	2.075754
S2	C8	1.813934
S2	C11	1.821078
S3	P4	1.925694
P4	O6	1.597475
P4	O5	1.606582
O5	C9	1.439538
O6	C10	1.442360
C7	H15	1.088473
C7	C8	1.516773
C7	H16	1.090262
C8	H17	1.090526
C8	H18	1.088728
C9	C12	1.509633
C9	H19	1.089155
C9	H20	1.091936
C10	H21	1.088894
C10	H22	1.092080
C10	C13	1.509340
C11	H24	1.092532
C11	C14	1.515970
C11	H23	1.091196
C12	H25	1.089771
C12	H27	1.090196
C12	H26	1.090768
C13	H29	1.090930
C13	H30	1.090072
C13	H28	1.090364
C14	H32	1.092025
C14	H33	1.090922
C14	H31	1.089892

Solvation input


CPCM Dielectric	-0.01830615Eh
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	-2002.88338940	Eh
Nuclear Repulsion	1569.30546052	Eh
Electronic Energy	-3572.18884992	Eh
One Electron Energy	-5881.30483689	Eh
Two Electron Energy	2309.11598698	Eh
Potential Energy	-4000.72401092	Eh
Kinetic Energy	1997.84062152	Eh
Virial Ratio	2.00252411
Dispersion correction	-0.017709544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.46040	5.77245	-0.68795
y	3.82402	-3.05764	0.76638
z	-18.63989	17.06806	-1.57183
μ [Debye]			4.77645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8833894	Eh
Final Single Point Energy	-2002.90109894
CPCM Dielectric	-0.01830615	Eh
Nuclear Repulsion	1569.30546052	Eh
Dispersion correction	-0.017709544	Eh

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