Demeton-S-methyl_CONF57_water

Title:	Demeton-S-methyl_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385266
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_CONF57_water
S	0.438585	1.566967	0.749764
S	-1.702355	0.114966	-1.556417
P	1.109728	-0.395058	0.751747
O	2.527326	-0.105638	1.437729
O	1.447537	-0.895174	-0.725501
O	0.243211	-1.392236	1.425661
C	-1.368900	1.374225	0.925035
C	-2.119192	1.428170	-0.389351
C	-2.509712	-1.324542	-0.797592
C	-4.018465	-1.323877	-0.937555
C	3.464702	-1.180666	1.608427
C	2.078336	-0.046413	-1.685925
H	-1.675151	2.213639	1.551234
H	-1.580553	0.467586	1.489228
H	-1.913316	2.367220	-0.904567
H	-3.190765	1.416139	-0.178159
H	-2.077919	-2.187500	-1.306973
H	-2.208925	-1.401205	0.247222
H	-4.436801	-2.223007	-0.481600
H	-4.472198	-0.466245	-0.440413
H	-4.319596	-1.306012	-1.984505
H	4.317994	-0.769427	2.140659
H	3.799971	-1.574807	0.649088
H	3.032571	-1.987076	2.200817
H	2.980397	0.421168	-1.288774
H	1.387884	0.724961	-2.026096
H	2.352933	-0.675214	-2.529025

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	1.826163
S1	P3	2.073639
S2	C8	1.805630
S2	C9	1.816542
P3	O4	1.601224
P3	O5	1.595773
P3	O6	1.483029
O4	C11	1.436488
O5	C12	1.428537
C7	H14	1.088625
C7	H13	1.091114
C7	C8	1.514417
C8	H16	1.092252
C8	H15	1.090710
C9	H18	1.089948
C9	C10	1.515231
C9	H17	1.091151
C10	H20	1.090209
C10	H21	1.089543
C10	H19	1.091483
C11	H22	1.086506
C11	H24	1.089936
C11	H23	1.089993
C12	H27	1.087020
C12	H25	1.090906
C12	H26	1.089706

Solvation input


CPCM Dielectric	-0.03093957Eh
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	-1601.27984416	Eh
Nuclear Repulsion	1189.32166128	Eh
Electronic Energy	-2790.60150545	Eh
One Electron Energy	-4572.62101178	Eh
Two Electron Energy	1782.01950633	Eh
Potential Energy	-3198.30771476	Eh
Kinetic Energy	1597.02787060	Eh
Virial Ratio	2.00266243
Dispersion correction	-0.011835370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37527	8.72632	0.35105
y	-3.57350	4.46382	0.89032
z	-4.06805	3.58499	-0.48306
μ [Debye]			2.72488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.27984416	Eh
Final Single Point Energy	-1601.29167953
CPCM Dielectric	-0.03093957	Eh
Nuclear Repulsion	1189.32166128	Eh
Dispersion correction	-0.011835370	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License