Disulfoton_CONF1251_octanol

Title:	Disulfoton_CONF1251_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384682
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_CONF1251_octanol
S	-0.020739	0.666252	1.282180
S	-3.331145	-1.011990	-1.173566
S	3.242140	0.571014	1.213810
P	1.673580	0.343824	0.122090
O	1.514087	-1.041830	-0.656218
O	1.528294	1.281381	-1.166531
C	-1.409910	0.514136	0.092624
C	-1.864705	-0.918224	-0.108810
C	2.057177	-2.277274	-0.154390
C	1.540147	2.715137	-1.025883
C	-4.648512	-0.587939	0.006546
C	1.332034	-2.805660	1.059455
C	2.011315	3.314577	-2.325202
C	-4.994029	-1.708353	0.966646
H	-1.135036	0.983237	-0.851142
H	-2.201263	1.120496	0.535586
H	-2.070495	-1.406288	0.844805
H	-1.092588	-1.499792	-0.610179
H	1.968352	-2.972036	-0.988272
H	3.119842	-2.142500	0.056991
H	0.531157	3.053104	-0.779383
H	2.202895	3.005647	-0.206518
H	-4.374569	0.322584	0.542659
H	-5.512799	-0.333662	-0.609612
H	1.748642	-3.781710	1.312515
H	1.457183	-2.161141	1.929580
H	0.266193	-2.937453	0.873585
H	2.006384	4.401727	-2.239440
H	3.028755	3.001906	-2.561928
H	1.359043	3.042456	-3.155520
H	-4.143864	-1.989496	1.589269
H	-5.797814	-1.396107	1.636705
H	-5.329139	-2.597319	0.432514

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	1.835205
S1	P4	2.078578
S2	C8	1.814647
S2	C11	1.818774
S3	P4	1.924538
P4	O5	1.597260
P4	O6	1.600208
O5	C9	1.439826
O6	C10	1.440687
C7	C8	1.516268
C7	H16	1.090930
C7	H15	1.089177
C8	H17	1.090843
C8	H18	1.088925
C9	H20	1.091835
C9	H19	1.089010
C9	C12	1.509451
C10	H21	1.092266
C10	H22	1.093156
C10	C13	1.506505
C11	H24	1.091467
C11	H23	1.091565
C11	C14	1.515421
C12	H26	1.090039
C12	H25	1.090997
C12	H27	1.089924
C13	H28	1.090539
C13	H29	1.090407
C13	H30	1.090384
C14	H31	1.090633
C14	H32	1.092038
C14	H33	1.089888

Solvation input


CPCM Dielectric	-0.01985187Eh
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	-2002.88622291	Eh
Nuclear Repulsion	1515.14534620	Eh
Electronic Energy	-3518.03156911	Eh
One Electron Energy	-5773.12993803	Eh
Two Electron Energy	2255.09836892	Eh
Potential Energy	-4000.73051843	Eh
Kinetic Energy	1997.84429552	Eh
Virial Ratio	2.00252368
Dispersion correction	-0.015207501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.23712	13.54122	-1.69589
y	-4.10531	4.09185	-0.01346
z	-2.09041	1.97413	-0.11628
μ [Debye]			4.32088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88622291	Eh
Final Single Point Energy	-2002.90143041
CPCM Dielectric	-0.01985187	Eh
Nuclear Repulsion	1515.1453462	Eh
Dispersion correction	-0.015207501	Eh

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