Disulfoton_CONF14_gas

Title:	Disulfoton_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384809
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_CONF14_gas
S	0.313925	-1.274918	-1.453614
S	-3.971475	-0.402703	-0.672337
S	0.202306	-0.230690	1.781276
P	0.997269	0.012693	0.053529
O	2.576500	-0.227907	-0.099019
O	0.842994	1.508719	-0.479164
C	-1.436479	-1.457063	-0.963920
C	-2.256469	-0.207236	-1.218983
C	3.210834	-1.354596	0.523944
C	1.370637	1.966431	-1.732177
C	-3.787730	-0.197164	1.125087
C	3.936828	-0.925025	1.776938
C	2.638229	2.763516	-1.527908
C	-3.455250	1.217879	1.557805
H	-1.453681	-1.747484	0.086069
H	-1.813533	-2.294355	-1.551130
H	-2.292972	0.011504	-2.286855
H	-1.815209	0.663091	-0.732569
H	2.475943	-2.132108	0.750012
H	3.900933	-1.760023	-0.216456
H	1.536442	1.128604	-2.414534
H	0.589726	2.587377	-2.172211
H	-4.750234	-0.509601	1.533402
H	-3.043917	-0.900516	1.503261
H	3.237744	-0.549115	2.522739
H	4.465460	-1.776926	2.206025
H	4.670068	-0.147898	1.562396
H	2.472135	3.601802	-0.852307
H	3.437942	2.146366	-1.122678
H	2.972790	3.166189	-2.484495
H	-2.468503	1.523632	1.212346
H	-4.189991	1.928434	1.181554
H	-3.440268	1.283721	2.646864

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	1.826716
S1	P4	2.096755
S2	C8	1.810601
S2	C11	1.818445
S3	P4	1.917371
P4	O6	1.595511
P4	O5	1.604721
O5	C9	1.435232
O6	C10	1.434555
C7	C8	1.516413
C7	H15	1.089549
C7	H16	1.089974
C8	H17	1.090656
C8	H18	1.090311
C9	H20	1.090321
C9	H19	1.093479
C9	C12	1.510494
C10	H22	1.090425
C10	C13	1.511244
C10	H21	1.093186
C11	C14	1.516619
C11	H24	1.091319
C11	H23	1.091216
C12	H27	1.089769
C12	H26	1.090552
C12	H25	1.089149
C13	H28	1.089379
C13	H29	1.088405
C13	H30	1.090475
C14	H32	1.089173
C14	H33	1.091150
C14	H31	1.089264

Total SCF energy

	Value	Units
Total Energy	-2002.86652323	Eh
Nuclear Repulsion	1550.02982871	Eh
Electronic Energy	-3552.89635194	Eh
One Electron Energy	-5842.98064841	Eh
Two Electron Energy	2290.08429646	Eh
Potential Energy	-4000.75588757	Eh
Kinetic Energy	1997.88936434	Eh
Virial Ratio	2.00249121
Dispersion correction	-0.016135836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.57979	-3.51887	1.06093
y	6.65863	-6.63118	0.02744
z	2.64092	-3.21047	-0.56955
μ [Debye]			3.06148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86652323	Eh
Final Single Point Energy	-2002.88265907
Nuclear Repulsion	1550.02982871	Eh
Dispersion correction	-0.016135836	Eh

Report data

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