Demeton-S-methyl_CONF29_water

Title:	Demeton-S-methyl_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385282
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_CONF29_water
S	0.638390	1.406072	0.059811
S	-2.317623	-0.128117	1.007273
P	1.429724	-0.493081	-0.249007
O	2.036693	-0.871184	1.176919
O	2.758462	-0.324588	-1.111568
O	0.521397	-1.477488	-0.879052
C	-0.916925	1.389948	-0.900272
C	-2.138139	1.360199	-0.001830
C	-2.891400	-1.324749	-0.233608
C	-4.341501	-1.141670	-0.632301
C	1.183056	-1.176658	2.285700
C	3.802186	0.592695	-0.769977
H	-0.906420	0.564366	-1.608889
H	-0.916201	2.312866	-1.481046
H	-3.027825	1.495686	-0.620801
H	-2.116379	2.200834	0.693048
H	-2.236822	-1.283412	-1.104200
H	-2.739416	-2.303929	0.222656
H	-5.005069	-1.242432	0.225499
H	-4.517338	-0.165121	-1.082992
H	-4.626732	-1.894689	-1.368168
H	0.500194	-1.990126	2.044321
H	0.608724	-0.302349	2.588643
H	1.831440	-1.483558	3.101782
H	4.514758	0.576776	-1.590386
H	4.307328	0.293463	0.147411
H	3.419404	1.608607	-0.660704

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	2.080471
S1	C7	1.827847
S2	C8	1.807094
S2	C9	1.816847
P3	O5	1.593093
P3	O4	1.595192
P3	O6	1.480227
O4	C11	1.432273
O5	C12	1.430892
C7	H13	1.088041
C7	C8	1.516393
C7	H14	1.090448
C8	H16	1.090869
C8	H15	1.092256
C9	H18	1.090903
C9	C10	1.515014
C9	H17	1.090005
C10	H20	1.089811
C10	H21	1.090823
C10	H19	1.089172
C11	H22	1.089171
C11	H24	1.086545
C11	H23	1.089058
C12	H25	1.086777
C12	H27	1.091119
C12	H26	1.089178

Solvation input


CPCM Dielectric	-0.02899037Eh
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	-1601.27947503	Eh
Nuclear Repulsion	1175.69501332	Eh
Electronic Energy	-2776.97448835	Eh
One Electron Energy	-4545.22809420	Eh
Two Electron Energy	1768.25360585	Eh
Potential Energy	-3198.30539379	Eh
Kinetic Energy	1597.02591875	Eh
Virial Ratio	2.00266342
Dispersion correction	-0.011404002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.43287	11.38974	-0.04312
y	0.12587	1.48455	1.61042
z	-0.85270	1.12763	0.27493
μ [Debye]			4.15403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.27947503	Eh
Final Single Point Energy	-1601.29087904
CPCM Dielectric	-0.02899037	Eh
Nuclear Repulsion	1175.69501332	Eh
Dispersion correction	-0.011404002	Eh

Report data

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