Azamethiphos_CONF55_octanol

Title:	Azamethiphos_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387591
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H10ClN2O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Azamethiphos_CONF55_octanol
Cl	-4.981528	-0.856200	-2.032446
S	1.195117	1.968569	0.346815
P	2.752416	0.605006	0.140213
O	-0.894030	-2.083541	0.870336
O	2.045657	-0.603201	-0.622458
O	3.615088	1.284461	-1.013020
O	0.905263	-1.673813	2.160586
O	3.464625	0.261498	1.390435
N	-0.438971	0.029909	1.338614
N	-2.237709	1.043240	0.087608
C	-1.551927	0.025168	0.524225
C	0.292199	1.191811	1.736630
C	-1.818958	-1.307483	0.249597
C	-0.025092	-1.264407	1.531209
C	-2.876433	-1.655805	-0.541225
C	-3.617616	-0.568684	-1.016154
C	-3.280906	0.735980	-0.688667
C	2.721250	-1.866963	-0.746301
C	4.628104	2.256523	-0.717373
H	-0.397457	1.954161	2.095198
H	0.972269	0.940778	2.546898
H	-3.119852	-2.680941	-0.785014
H	-3.868240	1.563950	-1.064802
H	3.090459	-2.222683	0.214603
H	3.550693	-1.791825	-1.449675
H	1.988964	-2.572333	-1.130091
H	4.189924	3.251965	-0.646542
H	5.336943	2.236801	-1.541583
H	5.154936	2.026405	0.208003

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.725042
S2	P3	2.080185
S2	C12	1.830355
P3	O5	1.594032
P3	O8	1.479288
P3	O6	1.592422
O4	C14	1.364840
O4	C13	1.357599
O5	C18	1.438352
O6	C19	1.434752
O7	C14	1.195529
N9	C11	1.379102
N9	C12	1.429350
N9	C14	1.372459
N10	C11	1.302844
N10	C17	1.336141
C11	C13	1.386609
C12	H20	1.088749
C12	H21	1.087220
C13	C15	1.365643
C15	C16	1.398836
C15	H22	1.081476
C16	C17	1.386640
C17	H23	1.082577
C18	H25	1.090118
C18	H26	1.086777
C18	H24	1.089123
C19	H27	1.089919
C19	H28	1.087274
C19	H29	1.089416

Solvation input


CPCM Dielectric	-0.03464318Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2034.60802305	Eh
Nuclear Repulsion	1980.09265013	Eh
Electronic Energy	-4014.70067318	Eh
One Electron Energy	-6738.50270451	Eh
Two Electron Energy	2723.80203133	Eh
Potential Energy	-4063.77370918	Eh
Kinetic Energy	2029.16568613	Eh
Virial Ratio	2.00268206
Dispersion correction	-0.015019203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.02773	-20.73140	-0.70367
y	3.17130	-2.66571	0.50558
z	0.95456	-2.13334	-1.17878
μ [Debye]			3.71858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60802305	Eh
Final Single Point Energy	-2034.62304225
CPCM Dielectric	-0.03464318	Eh
Nuclear Repulsion	1980.09265013	Eh
Dispersion correction	-0.015019203	Eh

Report data

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