Demeton-S-methyl_CONF39_water

Title:	Demeton-S-methyl_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385274
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_CONF39_water
S	0.419804	1.264311	0.101428
S	-3.094578	0.749618	-0.579838
P	1.408830	-0.488342	0.636501
O	2.947317	-0.120664	0.423791
O	1.185141	-1.577744	-0.499503
O	1.017889	-1.010726	1.965978
C	-1.003345	1.217929	1.248346
C	-2.115320	0.264381	0.865812
C	-2.229408	0.012691	-1.999582
C	-2.155496	-1.500132	-1.979992
C	3.580982	0.873822	1.239970
C	1.463141	-1.332575	-1.882760
H	-1.367055	2.245355	1.263174
H	-0.632950	0.993221	2.247605
H	-2.826168	0.248544	1.695459
H	-1.754722	-0.759367	0.760315
H	-2.815126	0.349327	-2.857384
H	-1.240154	0.456657	-2.100495
H	-3.147385	-1.944717	-1.899151
H	-1.697787	-1.859695	-2.903302
H	-1.550569	-1.870101	-1.152731
H	3.436276	0.668029	2.300282
H	3.198914	1.868003	1.008724
H	4.642489	0.836962	1.011560
H	2.529971	-1.188657	-2.049048
H	0.916848	-0.463077	-2.250629
H	1.133794	-2.212069	-2.428814

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	2.082371
S1	C7	1.828367
S2	C8	1.812265
S2	C9	1.818586
P3	O5	1.589761
P3	O6	1.480955
P3	O4	1.596050
O4	C11	1.434114
O5	C12	1.432059
C7	H14	1.089130
C7	C8	1.513960
C7	H13	1.090004
C8	H15	1.092644
C8	H16	1.090514
C9	C10	1.514754
C9	H17	1.091885
C9	H18	1.088996
C10	H19	1.089970
C10	H20	1.091460
C10	H21	1.089575
C11	H24	1.086429
C11	H22	1.089749
C11	H23	1.089884
C12	H26	1.090775
C12	H25	1.089261
C12	H27	1.086349

Solvation input


CPCM Dielectric	-0.02908537Eh
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	-1601.27998344	Eh
Nuclear Repulsion	1182.12281581	Eh
Electronic Energy	-2783.40279925	Eh
One Electron Energy	-4557.17034146	Eh
Two Electron Energy	1773.76754221	Eh
Potential Energy	-3198.29437430	Eh
Kinetic Energy	1597.01439086	Eh
Virial Ratio	2.00267098
Dispersion correction	-0.012621787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.75287	3.69435	0.94149
y	-2.00931	2.91259	0.90328
z	-7.25973	5.92066	-1.33907
μ [Debye]			4.75216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.27998344	Eh
Final Single Point Energy	-1601.29260523
CPCM Dielectric	-0.02908537	Eh
Nuclear Repulsion	1182.12281581	Eh
Dispersion correction	-0.012621787	Eh

Report data

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