Disulfoton_CONF979_gas

Title:	Disulfoton_CONF979_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384715
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_CONF979_gas
S	0.490025	-0.817454	-1.492715
S	-3.716545	-0.680669	-0.086087
S	0.419213	1.010141	1.395474
P	1.498497	0.176208	0.032466
O	2.552027	-0.912775	0.531906
O	2.450392	1.150261	-0.815638
C	-1.080990	-1.266846	-0.663587
C	-2.156254	-0.220603	-0.883306
C	3.181586	-0.835915	1.819778
C	1.920200	2.352029	-1.384201
C	-3.365255	-0.217400	1.635496
C	2.553828	-1.829282	2.768400
C	2.953189	2.928863	-2.321927
C	-4.570993	-0.550427	2.496843
H	-0.886244	-1.425460	0.395804
H	-1.375657	-2.223945	-1.092510
H	-2.370488	-0.114825	-1.947640
H	-1.827975	0.752206	-0.515191
H	4.234738	-1.060318	1.649567
H	3.115113	0.175868	2.225620
H	0.994114	2.131474	-1.924399
H	1.676389	3.051948	-0.581676
H	-2.482675	-0.748080	1.994453
H	-3.142074	0.849513	1.678074
H	3.089908	-1.824373	3.717814
H	1.514156	-1.571596	2.967000
H	2.593796	-2.840764	2.365086
H	3.880400	3.160523	-1.799224
H	3.178792	2.240386	-3.135322
H	2.573939	3.852881	-2.758053
H	-4.794133	-1.616840	2.473007
H	-4.381058	-0.272261	3.533361
H	-5.458711	-0.013126	2.164215

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	1.832347
S1	P4	2.080999
S2	C8	1.811554
S2	C11	1.817105
S3	P4	1.928235
P4	O6	1.604420
P4	O5	1.595384
O5	C9	1.435572
O6	C10	1.431298
C7	H15	1.088758
C7	H16	1.089423
C7	C8	1.516276
C8	H18	1.090703
C8	H17	1.090822
C9	H19	1.090164
C9	H20	1.092168
C9	C12	1.510213
C10	H21	1.094575
C10	H22	1.092418
C10	C13	1.509680
C11	H24	1.090837
C11	C14	1.518759
C11	H23	1.090605
C12	H27	1.089658
C12	H25	1.090318
C12	H26	1.089386
C13	H28	1.089314
C13	H29	1.089270
C13	H30	1.089883
C14	H32	1.089872
C14	H31	1.089769
C14	H33	1.089668

Total SCF energy

	Value	Units
Total Energy	-2002.86654837	Eh
Nuclear Repulsion	1515.72755194	Eh
Electronic Energy	-3518.59410031	Eh
One Electron Energy	-5774.41357536	Eh
Two Electron Energy	2255.81947505	Eh
Potential Energy	-4000.75732449	Eh
Kinetic Energy	1997.89077612	Eh
Virial Ratio	2.00249051
Dispersion correction	-0.014196847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.89194	3.58162	0.68967
y	2.18006	-1.99044	0.18962
z	7.98688	-7.82184	0.16503
μ [Debye]			1.86583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86654837	Eh
Final Single Point Energy	-2002.88074522
Nuclear Repulsion	1515.72755194	Eh
Dispersion correction	-0.014196847	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License