Azamethiphos_CONF30_octanol

Title:	Azamethiphos_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387601
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_CONF30_octanol
Cl	-4.968932	0.990010	-1.390983
S	1.300536	0.543518	2.174309
P	2.567905	0.885377	0.567764
O	-0.552749	-1.673278	-1.503820
O	3.421875	-0.447703	0.473370
O	1.688005	0.803729	-0.766111
O	1.346776	-2.538997	-0.666409
O	3.285417	2.158158	0.784096
N	-0.092267	-1.243583	0.616826
N	-2.042937	0.093272	1.113979
C	-1.288657	-0.620969	0.327339
C	0.641703	-1.134465	1.836604
C	-1.554084	-0.906351	-1.003619
C	0.361103	-1.880045	-0.512576
C	-2.685639	-0.435347	-1.604833
C	-3.501360	0.331703	-0.767170
C	-3.159085	0.570282	0.555294
C	4.292902	-0.688760	-0.646510
C	0.823907	1.889958	-1.122099
H	-0.011015	-1.342326	2.683577
H	1.445644	-1.865359	1.841733
H	-2.932654	-0.635108	-2.638592
H	-3.804247	1.165323	1.188905
H	4.921037	-1.531719	-0.373030
H	4.926753	0.175051	-0.848205
H	3.722154	-0.940064	-1.538757
H	0.289866	1.587569	-2.018897
H	1.396175	2.792361	-1.335663
H	0.101599	2.100715	-0.331767

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	1.725189
S2	P3	2.074627
S2	C12	1.834048
P3	O8	1.477022
P3	O6	1.600035
P3	O5	1.585963
O4	C14	1.363980
O4	C13	1.356853
O5	C18	1.439072
O6	C19	1.432929
O7	C14	1.195589
N9	C14	1.373382
N9	C11	1.379420
N9	C12	1.427752
N10	C17	1.336209
N10	C11	1.303028
C11	C13	1.386847
C12	H21	1.086533
C12	H20	1.089316
C13	C15	1.365181
C15	H22	1.081471
C15	C16	1.398373
C16	C17	1.386717
C17	H23	1.082484
C18	H25	1.090237
C18	H24	1.086243
C18	H26	1.088582
C19	H28	1.089693
C19	H29	1.091225
C19	H27	1.086686

Solvation input


CPCM Dielectric	-0.03502455Eh
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	-2034.60865226	Eh
Nuclear Repulsion	2023.31214529	Eh
Electronic Energy	-4057.92079755	Eh
One Electron Energy	-6823.74606954	Eh
Two Electron Energy	2765.82527199	Eh
Potential Energy	-4063.77091419	Eh
Kinetic Energy	2029.16226193	Eh
Virial Ratio	2.00268406
Dispersion correction	-0.017220825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.90793	-15.65664	-1.74870
y	-0.83508	0.01806	-0.81702
z	-1.80725	0.89820	-0.90906
μ [Debye]			5.42296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60865226	Eh
Final Single Point Energy	-2034.62587309
CPCM Dielectric	-0.03502455	Eh
Nuclear Repulsion	2023.31214529	Eh
Dispersion correction	-0.017220825	Eh

Report data

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