Demeton-S-methyl_CONF103_water

Title:	Demeton-S-methyl_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385309
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_CONF103_water
S	0.514271	1.106588	0.168538
S	-3.309924	-1.038848	-0.509481
P	1.922309	-0.400107	-0.109921
O	2.710215	-0.434188	1.276981
O	3.036681	0.147739	-1.102030
O	1.359919	-1.677587	-0.604284
C	-0.960053	0.409026	-0.673265
C	-1.755686	-0.487111	0.255197
C	-4.500857	0.132929	0.208429
C	-4.315593	1.576765	-0.212311
C	2.063743	-0.907526	2.466362
C	3.765526	1.359512	-0.884992
H	-0.653899	-0.109620	-1.579948
H	-1.535457	1.283147	-0.975604
H	-1.989679	0.021797	1.191393
H	-1.180172	-1.377260	0.508285
H	-5.476964	-0.234743	-0.112328
H	-4.469260	0.036423	1.294755
H	-3.367657	1.984914	0.138835
H	-4.353908	1.684881	-1.295962
H	-5.108862	2.192217	0.216191
H	2.834771	-1.005727	3.225773
H	1.596578	-1.879014	2.305674
H	1.311807	-0.196501	2.808633
H	4.465153	1.253858	-0.057121
H	3.096809	2.200314	-0.693981
H	4.320651	1.557555	-1.797841

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	2.080923
S1	C7	1.835444
S2	C9	1.818455
S2	C8	1.817911
P3	O4	1.595448
P3	O6	1.480754
P3	O5	1.589415
O4	C11	1.434086
O5	C12	1.430634
C7	H13	1.088484
C7	H14	1.089305
C7	C8	1.515960
C8	H16	1.089787
C8	H15	1.090964
C9	C10	1.515258
C9	H17	1.091262
C9	H18	1.091062
C10	H19	1.090171
C10	H21	1.091637
C10	H20	1.089705
C11	H24	1.090006
C11	H23	1.089887
C11	H22	1.086661
C12	H26	1.091153
C12	H27	1.086590
C12	H25	1.089041

Solvation input


CPCM Dielectric	-0.03124306Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1601.28051038	Eh
Nuclear Repulsion	1127.03612113	Eh
Electronic Energy	-2728.31663151	Eh
One Electron Energy	-4447.16649537	Eh
Two Electron Energy	1718.84986386	Eh
Potential Energy	-3198.28659389	Eh
Kinetic Energy	1597.00608351	Eh
Virial Ratio	2.00267653
Dispersion correction	-0.010411731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.65044	11.46489	-0.18555
y	7.80339	-5.48674	2.31665
z	5.07624	-3.39760	1.67863
μ [Debye]			7.28708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.28051038	Eh
Final Single Point Energy	-1601.29092211
CPCM Dielectric	-0.03124306	Eh
Nuclear Repulsion	1127.03612113	Eh
Dispersion correction	-0.010411731	Eh

Report data

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