Demeton-S-methyl_CONF86_water

Title:	Demeton-S-methyl_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385257
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_CONF86_water
S	0.375551	1.314626	0.005962
S	-3.067538	0.309250	-0.328803
P	1.493626	-0.303071	0.686891
O	2.968246	0.057870	0.201548
O	1.166009	-1.579314	-0.204991
O	1.292650	-0.602188	2.122731
C	-0.964968	1.333925	1.248837
C	-1.989404	0.226600	1.123478
C	-2.127650	-0.569061	-1.619213
C	-3.086481	-1.057660	-2.688503
C	3.691201	1.140798	0.802752
C	1.347467	-1.604847	-1.624127
H	-1.435917	2.308142	1.119597
H	-0.512642	1.323632	2.239669
H	-2.658459	0.308807	1.983038
H	-1.530458	-0.761436	1.185647
H	-1.379644	0.093975	-2.049864
H	-1.605903	-1.408458	-1.158038
H	-3.670000	-0.239362	-3.113467
H	-2.528703	-1.517036	-3.505661
H	-3.781356	-1.799344	-2.295240
H	3.662112	1.083507	1.890667
H	3.290553	2.101717	0.480595
H	4.722032	1.053807	0.470856
H	2.404684	-1.673627	-1.877383
H	0.916034	-0.725218	-2.104004
H	0.835125	-2.489686	-1.991863

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	2.081033
S1	C7	1.828142
S2	C8	1.810614
S2	C9	1.822081
P3	O4	1.593845
P3	O6	1.480371
P3	O5	1.591095
O4	C11	1.434170
O5	C12	1.430918
C7	H14	1.089244
C7	C8	1.513721
C7	H13	1.089768
C8	H15	1.092353
C8	H16	1.091197
C9	H18	1.090637
C9	C10	1.517059
C9	H17	1.088389
C10	H19	1.091192
C10	H20	1.090821
C10	H21	1.089772
C11	H23	1.089802
C11	H22	1.089811
C11	H24	1.086432
C12	H26	1.090946
C12	H25	1.089301
C12	H27	1.086584

Solvation input


CPCM Dielectric	-0.02912702Eh
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	-1601.28005185	Eh
Nuclear Repulsion	1172.91723525	Eh
Electronic Energy	-2774.19728710	Eh
One Electron Energy	-4538.79135089	Eh
Two Electron Energy	1764.59406379	Eh
Potential Energy	-3198.29988889	Eh
Kinetic Energy	1597.01983704	Eh
Virial Ratio	2.00266760
Dispersion correction	-0.011755770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.58346	5.42329	0.83983
y	-2.00179	2.66965	0.66786
z	-8.92629	7.41216	-1.51413
μ [Debye]			4.71704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.28005185	Eh
Final Single Point Energy	-1601.29180762
CPCM Dielectric	-0.02912702	Eh
Nuclear Repulsion	1172.91723525	Eh
Dispersion correction	-0.011755770	Eh

Report data

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