Disulfoton_CONF85_gas

Title:	Disulfoton_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384723
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_CONF85_gas
S	0.345810	-1.408544	-1.255999
S	-3.759538	-1.241123	0.440103
S	0.457834	0.733405	1.428194
P	1.178574	0.227896	-0.288982
O	2.730730	-0.168778	-0.312740
O	1.084046	1.355981	-1.419997
C	-1.432034	-1.008631	-1.050956
C	-2.020267	-1.675432	0.176484
C	3.400609	-0.738607	0.818967
C	1.183907	2.750747	-1.101900
C	-3.607482	0.401209	1.214510
C	3.034243	-2.187569	1.046939
C	2.561878	3.154233	-0.626769
C	-3.730448	1.569813	0.252599
H	-1.925830	-1.350640	-1.959961
H	-1.543129	0.073080	-1.015018
H	-1.442722	-1.423005	1.066056
H	-1.989944	-2.760435	0.065907
H	4.461426	-0.637407	0.592417
H	3.185381	-0.142360	1.708838
H	0.928234	3.261432	-2.029512
H	0.429723	3.006039	-0.353574
H	-4.399977	0.447298	1.962706
H	-2.660344	0.437143	1.755050
H	3.204976	-2.789254	0.154838
H	3.650727	-2.592751	1.849964
H	1.991197	-2.297196	1.342335
H	2.788874	2.731055	0.351373
H	3.334073	2.843855	-1.329446
H	2.606869	4.239496	-0.531955
H	-2.910967	1.592583	-0.464167
H	-4.662349	1.524019	-0.309224
H	-3.711886	2.513749	0.800281

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	1.833767
S1	P4	2.075224
S2	C11	1.822109
S2	C8	1.811956
S3	P4	1.929689
P4	O6	1.600221
P4	O5	1.602218
O5	C9	1.433249
O6	C10	1.434061
C7	H16	1.087995
C7	H15	1.089539
C7	C8	1.515668
C8	H18	1.091045
C8	H17	1.090237
C9	C12	1.511849
C9	H19	1.089449
C9	H20	1.092568
C10	C13	1.512400
C10	H21	1.089326
C10	H22	1.092684
C11	C14	1.518561
C11	H24	1.091121
C11	H23	1.090857
C12	H27	1.089597
C12	H26	1.090447
C12	H25	1.089504
C13	H30	1.090325
C13	H28	1.089664
C13	H29	1.089208
C14	H33	1.091474
C14	H31	1.088954
C14	H32	1.089120

Total SCF energy

	Value	Units
Total Energy	-2002.86371485	Eh
Nuclear Repulsion	1553.07679642	Eh
Electronic Energy	-3555.94051127	Eh
One Electron Energy	-5849.09092188	Eh
Two Electron Energy	2293.15041060	Eh
Potential Energy	-4000.76868447	Eh
Kinetic Energy	1997.90496962	Eh
Virial Ratio	2.00248197
Dispersion correction	-0.016213877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53788	0.26462	0.80250
y	7.97416	-7.43600	0.53816
z	3.92795	-4.00076	-0.07280
μ [Debye]			2.46295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86371485	Eh
Final Single Point Energy	-2002.87992873
Nuclear Repulsion	1553.07679642	Eh
Dispersion correction	-0.016213877	Eh

Report data

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