Demeton-S-methyl_CONF318_gas

Title:	Demeton-S-methyl_CONF318_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385402
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C6H15O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Demeton-S-methyl_CONF318_gas
S	0.253182	1.380906	-0.167597
S	-3.093959	0.412725	-0.324150
P	1.462502	-0.163825	0.495672
O	2.573207	0.589503	1.361347
O	2.297029	-0.532333	-0.823348
O	0.770076	-1.284627	1.162597
C	-0.966899	1.446367	1.192514
C	-2.042293	0.378340	1.147880
C	-2.250458	-0.747266	-1.443446
C	-3.249354	-1.297003	-2.446575
C	3.536385	-0.174985	2.083493
C	1.729809	-1.396095	-1.799727
H	-1.409633	2.437806	1.096822
H	-0.438028	1.419642	2.146581
H	-2.710168	0.541373	1.997524
H	-1.609961	-0.613458	1.272013
H	-1.434876	-0.235699	-1.953201
H	-1.815579	-1.551226	-0.847012
H	-3.708002	-0.499208	-3.031121
H	-2.750998	-1.970234	-3.145080
H	-4.045321	-1.850366	-1.950334
H	4.268447	-0.620402	1.408216
H	3.065184	-0.962680	2.672174
H	4.047571	0.512576	2.752732
H	2.484696	-1.544667	-2.568118
H	0.845861	-0.949327	-2.259753
H	1.456729	-2.360742	-1.371361

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	P3	2.070887
S1	C7	1.828328
S2	C8	1.809435
S2	C9	1.819312
P3	O4	1.597048
P3	O5	1.603760
P3	O6	1.476631
O4	C11	1.426061
O5	C12	1.421668
C7	H14	1.091175
C7	C8	1.516294
C7	H13	1.090010
C8	H15	1.092946
C8	H16	1.089029
C9	H18	1.091423
C9	C10	1.518641
C9	H17	1.089369
C10	H19	1.090197
C10	H20	1.090646
C10	H21	1.089050
C11	H22	1.091013
C11	H24	1.087167
C11	H23	1.090431
C12	H27	1.090236
C12	H25	1.087360
C12	H26	1.092058

Total SCF energy

	Value	Units
Total Energy	-1601.26792183	Eh
Nuclear Repulsion	1167.21758382	Eh
Electronic Energy	-2768.48550565	Eh
One Electron Energy	-4527.32456610	Eh
Two Electron Energy	1758.83906045	Eh
Potential Energy	-3198.33628986	Eh
Kinetic Energy	1597.06836803	Eh
Virial Ratio	2.00262954
Dispersion correction	-0.011249716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.76198	5.54345	0.78147
y	-7.83036	7.57852	-0.25184
z	-4.39458	4.33993	-0.05466
μ [Debye]			2.09155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.26792183	Eh
Final Single Point Energy	-1601.27917155
Nuclear Repulsion	1167.21758382	Eh
Dispersion correction	-0.011249716	Eh

Report data

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