Disulfoton_CONF143_gas

Title:	Disulfoton_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384807
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_CONF143_gas
S	0.465355	-1.152437	-1.068622
S	-3.759922	0.208061	-0.747222
S	0.259023	0.404599	1.964866
P	1.235947	0.213052	0.328226
O	2.751834	-0.306394	0.423846
O	1.431164	1.599018	-0.431288
C	-1.313622	-1.091088	-0.658612
C	-1.987102	0.185717	-1.118317
C	3.072782	-1.495963	1.153321
C	2.059221	1.720721	-1.714421
C	-3.742415	0.434374	1.062278
C	4.569070	-1.548701	1.343638
C	1.078997	2.295384	-2.708978
C	-4.006202	-0.841834	1.841380
H	-1.403140	-1.227642	0.418294
H	-1.752508	-1.959545	-1.149908
H	-1.904911	0.290439	-2.201410
H	-1.515305	1.061762	-0.670233
H	2.557668	-1.482730	2.117452
H	2.716946	-2.367099	0.596038
H	2.918804	2.378668	-1.580355
H	2.438081	0.758147	-2.066930
H	-2.783411	0.875054	1.341514
H	-4.508117	1.178514	1.284865
H	4.834878	-2.457625	1.883101
H	5.093854	-1.559944	0.388675
H	4.923869	-0.697242	1.923188
H	0.251974	1.608061	-2.883766
H	0.673745	3.245897	-2.363743
H	1.579688	2.468579	-3.661895
H	-4.960537	-1.285961	1.560900
H	-3.231278	-1.586965	1.668002
H	-4.033320	-0.633970	2.912345

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	P4	2.099894
S1	C7	1.826645
S2	C11	1.823682
S2	C8	1.811381
S3	P4	1.915636
P4	O6	1.592442
P4	O5	1.605267
O5	C9	1.431857
O6	C10	1.433770
C7	H15	1.089214
C7	C8	1.514970
C7	H16	1.090051
C8	H18	1.091250
C8	H17	1.091244
C9	C12	1.509265
C9	H20	1.093646
C9	H19	1.093191
C10	H22	1.092861
C10	H21	1.090757
C10	C13	1.510040
C11	H23	1.091724
C11	H24	1.090683
C11	C14	1.518318
C12	H25	1.089870
C12	H27	1.089377
C12	H26	1.089715
C13	H30	1.090293
C13	H29	1.089445
C13	H28	1.089464
C14	H31	1.089345
C14	H32	1.088939
C14	H33	1.091288

Total SCF energy

	Value	Units
Total Energy	-2002.86562196	Eh
Nuclear Repulsion	1538.01480319	Eh
Electronic Energy	-3540.88042515	Eh
One Electron Energy	-5818.82124787	Eh
Two Electron Energy	2277.94082272	Eh
Potential Energy	-4000.76160207	Eh
Kinetic Energy	1997.89598011	Eh
Virial Ratio	2.00248744
Dispersion correction	-0.015718716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42143	0.53183	0.95326
y	-1.73792	1.32402	-0.41389
z	-1.04265	0.46181	-0.58084
μ [Debye]			3.02612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86562196	Eh
Final Single Point Energy	-2002.88134068
Nuclear Repulsion	1538.01480319	Eh
Dispersion correction	-0.015718716	Eh

Report data

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