Demeton-S-methyl_CONF10_water

Title:	Demeton-S-methyl_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385310
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_CONF10_water
S	0.859822	1.357523	0.500563
S	-3.462034	0.845705	-0.384167
P	1.501603	-0.590902	0.180305
O	2.771347	-0.677603	1.139148
O	2.152664	-0.675497	-1.267421
O	0.455588	-1.629167	0.339143
C	-0.743683	1.318835	-0.396178
C	-1.885617	0.904141	0.508007
C	-3.260490	-0.657438	-1.386408
C	-3.209031	-1.942051	-0.584205
C	2.621048	-0.795973	2.561556
C	3.208658	0.186630	-1.705667
H	-0.646403	0.674272	-1.268050
H	-0.887535	2.334899	-0.759512
H	-2.022512	1.637658	1.303154
H	-1.691320	-0.054274	0.986832
H	-4.125469	-0.658776	-2.051592
H	-2.380821	-0.557692	-2.023860
H	-2.334588	-1.983107	0.064485
H	-4.098928	-2.059466	0.033523
H	-3.150805	-2.797878	-1.258846
H	1.843297	-1.512853	2.822359
H	2.388243	0.171180	3.005783
H	3.572976	-1.147333	2.949370
H	3.010744	1.227069	-1.445942
H	3.257180	0.098525	-2.787678
H	4.161045	-0.120338	-1.276283

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	2.076249
S1	C7	1.837626
S2	C8	1.812313
S2	C9	1.817841
P3	O5	1.589637
P3	O6	1.482353
P3	O4	1.593470
O4	C11	1.435216
O5	C12	1.431938
C7	H13	1.088616
C7	C8	1.514442
C7	H14	1.088619
C8	H16	1.088845
C8	H15	1.090434
C9	H18	1.090922
C9	C10	1.515390
C9	H17	1.091174
C10	H19	1.089557
C10	H20	1.089629
C10	H21	1.091316
C11	H24	1.086287
C11	H22	1.089418
C11	H23	1.089459
C12	H27	1.088871
C12	H26	1.086676
C12	H25	1.090477

Solvation input


CPCM Dielectric	-0.02828035Eh
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	-1601.28243197	Eh
Nuclear Repulsion	1147.02298575	Eh
Electronic Energy	-2748.30541772	Eh
One Electron Energy	-4487.33609443	Eh
Two Electron Energy	1739.03067671	Eh
Potential Energy	-3198.29163050	Eh
Kinetic Energy	1597.00919853	Eh
Virial Ratio	2.00267577
Dispersion correction	-0.011000164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.48603	6.01451	1.52848
y	-3.34798	4.41181	1.06383
z	-1.70063	1.65842	-0.04221
μ [Debye]			4.73468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.28243197	Eh
Final Single Point Energy	-1601.29343213
CPCM Dielectric	-0.02828035	Eh
Nuclear Repulsion	1147.02298575	Eh
Dispersion correction	-0.011000164	Eh

Report data

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