Demeton-S-methyl_CONF26_water

Title:	Demeton-S-methyl_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385286
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_CONF26_water
S	0.826043	1.433271	0.589741
S	-3.369891	0.834966	-0.703833
P	1.388296	-0.558576	0.348089
O	2.234435	-0.985829	1.622318
O	2.512072	-0.515345	-0.784952
O	0.246217	-1.473968	0.124266
C	-1.000364	1.260210	0.640246
C	-1.593482	1.196234	-0.753348
C	-3.341287	-0.966242	-0.437618
C	-2.924027	-1.761151	-1.659970
C	3.387766	-0.272035	2.078976
C	2.147680	-0.231301	-2.141276
H	-1.349794	2.145168	1.171052
H	-1.255582	0.394044	1.246548
H	-1.093969	0.451773	-1.373043
H	-1.480602	2.156507	-1.257399
H	-2.702312	-1.193348	0.417506
H	-4.358697	-1.226023	-0.141734
H	-1.909558	-1.520783	-1.979547
H	-2.948461	-2.829590	-1.437455
H	-3.594079	-1.576788	-2.499249
H	4.206823	-0.347213	1.364949
H	3.688795	-0.731970	3.016415
H	3.158490	0.778946	2.263476
H	1.734449	0.774007	-2.234967
H	1.425721	-0.956782	-2.515907
H	3.057502	-0.297667	-2.731778

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	1.835283
S1	P3	2.083741
S2	C9	1.820999
S2	C8	1.813448
P3	O4	1.588130
P3	O6	1.480670
P3	O5	1.596410
O4	C11	1.431157
O5	C12	1.432856
C7	H14	1.087650
C7	H13	1.089499
C7	C8	1.515911
C8	H16	1.090382
C8	H15	1.089843
C9	H17	1.091377
C9	H18	1.090943
C9	C10	1.516618
C10	H20	1.091637
C10	H19	1.090437
C10	H21	1.089655
C11	H22	1.089193
C11	H24	1.091407
C11	H23	1.086715
C12	H27	1.086680
C12	H25	1.090955
C12	H26	1.089906

Solvation input


CPCM Dielectric	-0.02742793Eh
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	-1601.28191234	Eh
Nuclear Repulsion	1156.07773851	Eh
Electronic Energy	-2757.35965085	Eh
One Electron Energy	-4505.42795366	Eh
Two Electron Energy	1748.06830281	Eh
Potential Energy	-3198.28803471	Eh
Kinetic Energy	1597.00612236	Eh
Virial Ratio	2.00267738
Dispersion correction	-0.011576337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.18574	5.63993	1.45419
y	-3.03024	4.02624	0.99600
z	-5.91138	5.66802	-0.24336
μ [Debye]			4.52262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.28191234	Eh
Final Single Point Energy	-1601.29348868
CPCM Dielectric	-0.02742793	Eh
Nuclear Repulsion	1156.07773851	Eh
Dispersion correction	-0.011576337	Eh

Report data

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