Demeton-S-methyl_CONF106_water

Title:	Demeton-S-methyl_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385306
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_CONF106_water
S	0.565376	1.196772	-0.069174
S	-3.241213	-1.085109	-0.261907
P	1.918869	-0.384107	-0.183984
O	2.568670	-0.476776	1.271420
O	3.153159	0.114992	-1.050523
O	1.337035	-1.629084	-0.734551
C	-0.960798	0.410426	-0.716442
C	-1.674672	-0.396574	0.349857
C	-4.446253	0.133279	0.342523
C	-4.328336	1.513881	-0.270508
C	1.776189	-0.892701	2.390222
C	3.869827	1.322644	-0.770935
H	-0.716422	-0.189936	-1.589639
H	-1.567004	1.249508	-1.054283
H	-1.877856	0.208546	1.234553
H	-1.057611	-1.237153	0.668220
H	-5.418019	-0.304866	0.108049
H	-4.375941	0.181783	1.430262
H	-4.385070	1.473048	-1.357911
H	-5.141151	2.148797	0.086544
H	-3.393721	2.001882	0.005813
H	2.435987	-0.908693	3.253307
H	1.367454	-1.890648	2.234590
H	0.962168	-0.190912	2.576907
H	4.571955	1.465538	-1.587703
H	4.420440	1.246779	0.165566
H	3.200675	2.183775	-0.733183

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	2.084299
S1	C7	1.834803
S2	C8	1.817247
S2	C9	1.817120
P3	O4	1.596568
P3	O6	1.480413
P3	O5	1.588541
O4	C11	1.432738
O5	C12	1.431854
C7	H13	1.087487
C7	H14	1.088890
C7	C8	1.515869
C8	H15	1.090936
C8	H16	1.090272
C9	H17	1.091457
C9	H18	1.091088
C9	C10	1.515181
C10	H21	1.089956
C10	H20	1.091454
C10	H19	1.089647
C11	H24	1.090866
C11	H23	1.089580
C11	H22	1.086510
C12	H27	1.091209
C12	H25	1.086514
C12	H26	1.089020

Solvation input


CPCM Dielectric	-0.03176212Eh
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	-1601.28054283	Eh
Nuclear Repulsion	1131.62811431	Eh
Electronic Energy	-2732.90865713	Eh
One Electron Energy	-4456.27607670	Eh
Two Electron Energy	1723.36741957	Eh
Potential Energy	-3198.29495407	Eh
Kinetic Energy	1597.01441125	Eh
Virial Ratio	2.00267132
Dispersion correction	-0.010681361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.18784	11.90640	-0.28144
y	7.72027	-5.36722	2.35305
z	5.45034	-3.73683	1.71351
μ [Debye]			7.43324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.28054283	Eh
Final Single Point Energy	-1601.29122419
CPCM Dielectric	-0.03176212	Eh
Nuclear Repulsion	1131.62811431	Eh
Dispersion correction	-0.010681361	Eh

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