Demeton-S-methyl_CONF50_water

Title:	Demeton-S-methyl_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385269
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_CONF50_water
S	0.653842	1.457420	0.373943
S	-2.277853	0.792367	-1.204784
P	1.280878	-0.483982	0.762443
O	2.866107	-0.371329	0.630750
O	0.916775	-1.402723	-0.482877
O	0.744493	-1.057170	2.018527
C	-0.998965	1.446135	1.158528
C	-2.005705	0.486345	0.561714
C	-3.296052	-0.658690	-1.604917
C	-2.499463	-1.939490	-1.759489
C	3.641428	0.294350	1.637827
C	1.157674	-1.006508	-1.838980
H	-1.338735	2.478269	1.066069
H	-0.879287	1.240853	2.221109
H	-2.945329	0.623996	1.101329
H	-1.696769	-0.547143	0.718699
H	-4.070364	-0.761775	-0.842636
H	-3.805879	-0.411572	-2.536983
H	-1.951705	-2.191779	-0.851508
H	-3.168477	-2.773447	-1.979518
H	-1.783499	-1.860246	-2.576912
H	3.507757	1.374509	1.581359
H	4.682727	0.053620	1.442222
H	3.377352	-0.052226	2.636409
H	2.212318	-0.790256	-2.009352
H	0.554365	-0.137267	-2.098998
H	0.864703	-1.845209	-2.464508

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	2.076812
S1	C7	1.829610
S2	C8	1.813348
S2	C9	1.817251
P3	O4	1.594674
P3	O5	1.589804
P3	O6	1.481216
O4	C11	1.434732
O5	C12	1.433190
C7	H14	1.088826
C7	H13	1.090547
C7	C8	1.513575
C8	H16	1.090038
C8	H15	1.092257
C9	H17	1.091448
C9	C10	1.516211
C9	H18	1.090751
C10	H21	1.089525
C10	H20	1.091548
C10	H19	1.090008
C11	H22	1.089862
C11	H24	1.089503
C11	H23	1.086515
C12	H25	1.089984
C12	H27	1.086525
C12	H26	1.089574

Solvation input


CPCM Dielectric	-0.02844708Eh
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	-1601.28062256	Eh
Nuclear Repulsion	1184.91967225	Eh
Electronic Energy	-2786.20029480	Eh
One Electron Energy	-4563.38134302	Eh
Two Electron Energy	1777.18104821	Eh
Potential Energy	-3198.30190358	Eh
Kinetic Energy	1597.02128103	Eh
Virial Ratio	2.00266705
Dispersion correction	-0.012155788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.38712	7.36736	-0.01976
y	-4.33612	5.02754	0.69143
z	-5.21142	4.44388	-0.76754
μ [Debye]			2.62628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.28062256	Eh
Final Single Point Energy	-1601.29277834
CPCM Dielectric	-0.02844708	Eh
Nuclear Repulsion	1184.91967225	Eh
Dispersion correction	-0.012155788	Eh

Report data

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