Demeton-S-methyl_CONF66_gas

Title:	Demeton-S-methyl_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385394
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_CONF66_gas
S	0.820347	1.653806	-0.241166
S	-3.414409	0.461950	0.408344
P	1.493601	-0.270123	0.147056
O	1.805758	-0.244343	1.712444
O	2.979815	-0.288974	-0.452443
O	0.590537	-1.335024	-0.334780
C	-0.947587	1.270945	-0.538511
C	-1.708238	0.973276	0.738842
C	-3.142095	-1.216708	-0.258865
C	-3.453005	-1.324899	-1.740647
C	2.245697	-1.436969	2.360003
C	3.162138	-0.434497	-1.855101
H	-0.998940	0.442297	-1.240803
H	-1.354186	2.153930	-1.031017
H	-1.764196	1.862876	1.367147
H	-1.213637	0.198952	1.325589
H	-2.107588	-1.500058	-0.058244
H	-3.775264	-1.895284	0.313830
H	-3.301780	-2.348421	-2.086597
H	-4.485103	-1.049017	-1.952729
H	-2.809747	-0.673499	-2.330454
H	3.275291	-1.674074	2.089447
H	1.605236	-2.285436	2.116235
H	2.195077	-1.251234	3.429902
H	2.758428	-1.381486	-2.213601
H	4.233121	-0.407376	-2.039965
H	2.689166	0.384452	-2.401185

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	1.833190
S1	P3	2.074967
S2	C8	1.811547
S2	C9	1.826805
P3	O4	1.596417
P3	O5	1.602681
P3	O6	1.477059
O4	C11	1.426617
O5	C12	1.421924
C7	C8	1.516188
C7	H14	1.089746
C7	H13	1.087432
C8	H16	1.090174
C8	H15	1.090544
C9	H17	1.091211
C9	H18	1.090572
C9	C10	1.517909
C10	H21	1.089025
C10	H19	1.090939
C10	H20	1.089181
C11	H23	1.090646
C11	H24	1.087080
C11	H22	1.090634
C12	H26	1.087159
C12	H27	1.092057
C12	H25	1.090088

Total SCF energy

	Value	Units
Total Energy	-1601.27048770	Eh
Nuclear Repulsion	1151.10505815	Eh
Electronic Energy	-2752.37554586	Eh
One Electron Energy	-4495.04797801	Eh
Two Electron Energy	1742.67243215	Eh
Potential Energy	-3198.33298753	Eh
Kinetic Energy	1597.06249983	Eh
Virial Ratio	2.00263483
Dispersion correction	-0.010998365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.79898	6.71721	0.91823
y	-8.34665	7.98488	-0.36177
z	-4.79644	4.61923	-0.17721
μ [Debye]			2.54869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.2704877	Eh
Final Single Point Energy	-1601.28148607
Nuclear Repulsion	1151.10505815	Eh
Dispersion correction	-0.010998365	Eh

Report data

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