Demeton-S-methyl_CONF97_water

Title:	Demeton-S-methyl_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385251
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_CONF97_water
S	0.582146	1.213692	0.205128
S	-3.219587	-0.883550	-0.705045
P	1.924528	-0.324048	-0.218619
O	2.562444	-0.692272	1.198744
O	3.163738	0.323310	-0.972124
O	1.340608	-1.442994	-0.992349
C	-0.919774	0.636662	-0.676986
C	-1.678362	-0.403904	0.121329
C	-4.301138	0.512804	-0.270095
C	-4.771224	0.492699	1.170253
C	1.754620	-1.335989	2.191445
C	3.893627	1.449827	-0.475281
H	-0.646144	0.274225	-1.665416
H	-1.509296	1.544190	-0.809064
H	-1.895013	-0.045923	1.128575
H	-1.091343	-1.316663	0.223511
H	-3.793294	1.448545	-0.508725
H	-5.150640	0.439328	-0.950844
H	-3.937608	0.536372	1.871726
H	-5.409083	1.355746	1.369379
H	-5.346018	-0.407755	1.384913
H	2.398812	-1.530373	3.044496
H	1.355426	-2.280909	1.822993
H	0.931211	-0.692461	2.504452
H	3.233413	2.294167	-0.270142
H	4.592387	1.738321	-1.255807
H	4.449605	1.193697	0.425571

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	2.084753
S1	C7	1.834898
S2	C8	1.813375
S2	C9	1.818994
P3	O5	1.588233
P3	O4	1.597324
P3	O6	1.480426
O4	C11	1.432622
O5	C12	1.431304
C7	H13	1.087763
C7	H14	1.090224
C7	C8	1.515104
C8	H16	1.090028
C8	H15	1.090703
C9	C10	1.515252
C9	H17	1.091083
C9	H18	1.091087
C10	H19	1.090361
C10	H20	1.091497
C10	H21	1.089626
C11	H22	1.086492
C11	H24	1.090919
C11	H23	1.089948
C12	H25	1.091272
C12	H26	1.086607
C12	H27	1.089150

Solvation input


CPCM Dielectric	-0.03170890Eh
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	-1601.28140814	Eh
Nuclear Repulsion	1128.71970053	Eh
Electronic Energy	-2730.00110867	Eh
One Electron Energy	-4450.46874565	Eh
Two Electron Energy	1720.46763698	Eh
Potential Energy	-3198.29008403	Eh
Kinetic Energy	1597.00867588	Eh
Virial Ratio	2.00267546
Dispersion correction	-0.010404324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.84694	12.64118	-0.20576
y	4.95774	-2.86598	2.09176
z	8.10960	-6.20703	1.90256
μ [Debye]			7.20613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.28140814	Eh
Final Single Point Energy	-1601.29181247
CPCM Dielectric	-0.0317089	Eh
Nuclear Repulsion	1128.71970053	Eh
Dispersion correction	-0.010404324	Eh

Report data

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