Demeton-S-methyl_CONF132_gas

Title:	Demeton-S-methyl_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385429
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_CONF132_gas
S	0.316360	1.464292	0.141177
S	-3.051188	0.705513	-0.482866
P	1.348759	-0.323590	0.356236
O	2.881955	0.091555	0.132658
O	1.052892	-1.074395	-1.023441
O	1.044484	-1.070182	1.591452
C	-1.004324	1.202960	1.374674
C	-2.076280	0.212669	0.961838
C	-2.220145	-0.136787	-1.862423
C	-2.337837	-1.648742	-1.828301
C	3.581882	0.749068	1.181367
C	1.578776	-2.380992	-1.242937
H	-1.435516	2.194362	1.514823
H	-0.545709	0.896889	2.314370
H	-2.785755	0.124670	1.788017
H	-1.654663	-0.782758	0.822695
H	-2.719926	0.261674	-2.747443
H	-1.180972	0.181052	-1.913990
H	-1.860651	-2.082858	-2.708758
H	-1.845261	-2.073827	-0.953823
H	-3.379890	-1.964813	-1.813502
H	4.577480	0.973890	0.806652
H	3.663507	0.115294	2.064695
H	3.090712	1.684864	1.457916
H	1.078139	-2.777945	-2.122536
H	1.383391	-3.039278	-0.395715
H	2.652379	-2.343816	-1.431102

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	2.075722
S1	C7	1.825929
S2	C8	1.811218
S2	C9	1.817493
P3	O4	1.604064
P3	O5	1.598360
P3	O6	1.475039
O4	C11	1.421975
O5	C12	1.425457
C7	H14	1.089512
C7	C8	1.516641
C7	H13	1.090159
C8	H15	1.092552
C8	H16	1.089953
C9	C10	1.516913
C9	H17	1.091702
C9	H18	1.087916
C10	H21	1.089034
C10	H19	1.091498
C10	H20	1.089973
C11	H23	1.090230
C11	H24	1.092447
C11	H22	1.087277
C12	H27	1.090601
C12	H25	1.087154
C12	H26	1.090551

Total SCF energy

	Value	Units
Total Energy	-1601.26907685	Eh
Nuclear Repulsion	1184.73611558	Eh
Electronic Energy	-2786.00519243	Eh
One Electron Energy	-4562.35364733	Eh
Two Electron Energy	1776.34845490	Eh
Potential Energy	-3198.34154536	Eh
Kinetic Energy	1597.07246851	Eh
Virial Ratio	2.00262769
Dispersion correction	-0.012298929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.12871	2.97184	0.84313
y	-7.55701	7.34177	-0.21524
z	-2.89266	2.72622	-0.16644
μ [Debye]			2.25189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.26907685	Eh
Final Single Point Energy	-1601.28137578
Nuclear Repulsion	1184.73611558	Eh
Dispersion correction	-0.012298929	Eh

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