Azamethiphos_CONF72_octanol

Title:	Azamethiphos_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387578
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_CONF72_octanol
Cl	-4.542363	1.740627	-0.433715
S	2.542015	-1.180358	0.457483
P	1.992882	0.786247	0.853271
O	-1.040084	-1.696055	-2.033028
O	3.349671	1.571082	0.571247
O	1.115409	1.152125	-0.424594
O	0.770164	-3.027707	-1.833122
O	1.362650	1.014870	2.170980
N	-0.060760	-1.807886	-0.051806
N	-1.496613	-0.249777	1.112829
C	-1.110944	-0.918837	0.064819
C	0.983759	-2.036967	0.898679
C	-1.704522	-0.867412	-1.187635
C	-0.010504	-2.266774	-1.342875
C	-2.782844	-0.060257	-1.412797
C	-3.197358	0.669034	-0.293738
C	-2.549526	0.550547	0.926184
C	4.352567	1.704751	1.588131
C	0.402858	2.399580	-0.469362
H	0.642441	-1.730239	1.884670
H	1.233933	-3.095615	0.939346
H	-3.272578	0.016177	-2.374122
H	-2.885913	1.119882	1.783341
H	3.914807	1.919211	2.563035
H	4.990649	2.535603	1.296747
H	4.956127	0.798752	1.654375
H	-0.196295	2.554155	0.427552
H	-0.252473	2.354543	-1.335176
H	1.095112	3.233443	-0.590202

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	1.725382
S2	C12	1.832101
S2	P3	2.079839
P3	O8	1.478451
P3	O6	1.592722
P3	O5	1.592602
O4	C13	1.357504
O4	C14	1.364576
O5	C18	1.434476
O6	C19	1.437316
O7	C14	1.195326
N9	C11	1.380904
N9	C14	1.371117
N9	C12	1.430706
N10	C11	1.301809
N10	C17	1.335657
C11	C13	1.386946
C12	H21	1.088566
C12	H20	1.087547
C13	C15	1.365641
C15	H22	1.081586
C15	C16	1.398564
C16	C17	1.386339
C17	H23	1.082597
C18	H25	1.087368
C18	H24	1.089984
C18	H26	1.090645
C19	H29	1.090479
C19	H27	1.089648
C19	H28	1.086794

Solvation input


CPCM Dielectric	-0.03471111Eh
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	-2034.60609085	Eh
Nuclear Repulsion	2020.85464876	Eh
Electronic Energy	-4055.46073961	Eh
One Electron Energy	-6819.63660047	Eh
Two Electron Energy	2764.17586085	Eh
Potential Energy	-4063.78409793	Eh
Kinetic Energy	2029.17800708	Eh
Virial Ratio	2.00267502
Dispersion correction	-0.016572455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.08423	-14.34542	-0.26119
y	5.99795	-4.92165	1.07630
z	5.48960	-5.32863	0.16097
μ [Debye]			2.84472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60609085	Eh
Final Single Point Energy	-2034.62266331
CPCM Dielectric	-0.03471111	Eh
Nuclear Repulsion	2020.85464876	Eh
Dispersion correction	-0.016572455	Eh

Report data

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