Disulfoton_CONF365_gas

Title:	Disulfoton_CONF365_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384772
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_CONF365_gas
S	-0.699268	0.341432	-1.089574
S	-2.016970	-1.821443	1.178522
S	0.976391	2.310410	1.100790
P	1.057136	0.760128	-0.022240
O	1.459791	-0.560333	0.772122
O	2.112314	0.746714	-1.230562
C	-1.951990	0.810931	0.140085
C	-1.979923	-0.029932	1.405025
C	1.550401	-1.850275	0.146208
C	2.203366	1.855954	-2.136189
C	-3.478523	-2.037173	0.129136
C	1.733979	-2.884301	1.228197
C	3.412028	2.704639	-1.821744
C	-4.778474	-1.581205	0.764844
H	-2.898712	0.746590	-0.398852
H	-1.795901	1.858229	0.404030
H	-2.829483	0.291489	2.011843
H	-1.088538	0.164830	2.003157
H	0.634741	-2.047622	-0.416018
H	2.393812	-1.855719	-0.547478
H	2.271446	1.425101	-3.135736
H	1.290501	2.457020	-2.101146
H	-3.313778	-1.553746	-0.836030
H	-3.510899	-3.109482	-0.070808
H	2.635568	-2.699202	1.810884
H	0.878115	-2.902920	1.901288
H	1.823575	-3.870475	0.772351
H	4.329269	2.118453	-1.861963
H	3.494804	3.509091	-2.553271
H	3.326718	3.152484	-0.832995
H	-4.782165	-0.508237	0.959622
H	-5.621800	-1.792382	0.105822
H	-4.949964	-2.091129	1.711501

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	1.817086
S1	P4	2.097490
S2	C11	1.812150
S2	C8	1.806153
S3	P4	1.916009
P4	O5	1.592721
P4	O6	1.604251
O5	C9	1.436638
O6	C10	1.434874
C7	H16	1.091267
C7	H15	1.091272
C7	C8	1.519179
C8	H18	1.090991
C8	H17	1.092379
C9	H20	1.092049
C9	C12	1.507850
C9	H19	1.092464
C10	H21	1.090579
C10	H22	1.093541
C10	C13	1.509969
C11	C14	1.517203
C11	H23	1.091965
C11	H24	1.091271
C12	H26	1.088991
C12	H27	1.090120
C12	H25	1.089334
C13	H28	1.089295
C13	H30	1.088792
C13	H29	1.090471
C14	H31	1.090510
C14	H33	1.088848
C14	H32	1.090919

Total SCF energy

	Value	Units
Total Energy	-2002.86518083	Eh
Nuclear Repulsion	1567.40714333	Eh
Electronic Energy	-3570.27232416	Eh
One Electron Energy	-5877.96739048	Eh
Two Electron Energy	2307.69506632	Eh
Potential Energy	-4000.76734407	Eh
Kinetic Energy	1997.90216324	Eh
Virial Ratio	2.00248411
Dispersion correction	-0.016005068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.26754	6.59338	-0.67416
y	-7.62177	7.09756	-0.52421
z	-2.70780	1.66007	-1.04773
μ [Debye]			3.43569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86518083	Eh
Final Single Point Energy	-2002.8811859
Nuclear Repulsion	1567.40714333	Eh
Dispersion correction	-0.016005068	Eh

Report data

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