Azamethiphos_CONF76_octanol

Title:	Azamethiphos_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387574
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_CONF76_octanol
Cl	-5.164082	1.357902	-0.386712
S	1.833611	0.397526	-1.511664
P	2.546035	0.370979	0.441780
O	-1.303856	-1.713629	1.114532
O	3.281654	1.781407	0.529720
O	1.206995	0.617564	1.269620
O	0.696313	-2.731373	0.948719
O	3.346770	-0.813820	0.818343
N	-0.118775	-1.334022	-0.715483
N	-1.659967	0.182577	-1.795770
C	-1.281303	-0.598610	-0.824472
C	1.018802	-1.243883	-1.577073
C	-2.005627	-0.858134	0.329238
C	-0.128174	-1.999760	0.485670
C	-3.227139	-0.282686	0.529761
C	-3.640282	0.558638	-0.507513
C	-2.851754	0.763456	-1.629757
C	4.697331	1.881970	0.315656
C	1.190086	0.449273	2.697087
H	1.724028	-2.033012	-1.328200
H	0.715209	-1.369586	-2.615276
H	-3.824755	-0.457292	1.414018
H	-3.188444	1.417317	-2.424138
H	4.945897	2.937880	0.389707
H	4.980003	1.521717	-0.674545
H	5.249633	1.329342	1.075032
H	1.434099	-0.573983	2.978830
H	0.178502	0.678562	3.021003
H	1.883148	1.137550	3.182575

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	1.724930
S2	P3	2.079470
S2	C12	1.833689
P3	O6	1.593471
P3	O8	1.478758
P3	O5	1.593165
O4	C14	1.363659
O4	C13	1.356850
O5	C18	1.435297
O6	C19	1.437453
O7	C14	1.195596
N9	C14	1.373340
N9	C11	1.379921
N9	C12	1.429875
N10	C17	1.336165
N10	C11	1.302712
C11	C13	1.386739
C12	H21	1.088961
C12	H20	1.087201
C13	C15	1.365079
C15	C16	1.398017
C15	H22	1.081454
C16	C17	1.386780
C17	H23	1.082560
C18	H24	1.087297
C18	H25	1.090955
C18	H26	1.089535
C19	H27	1.089024
C19	H29	1.090761
C19	H28	1.086645

Solvation input


CPCM Dielectric	-0.03597989Eh
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	-2034.60736057	Eh
Nuclear Repulsion	1998.67286116	Eh
Electronic Energy	-4033.28022173	Eh
One Electron Energy	-6775.57846968	Eh
Two Electron Energy	2742.29824795	Eh
Potential Energy	-4063.77648948	Eh
Kinetic Energy	2029.16912890	Eh
Virial Ratio	2.00268003
Dispersion correction	-0.015620955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.26574	-19.02425	-0.75851
y	2.10952	-0.79275	1.31677
z	5.06296	-5.29613	-0.23318
μ [Debye]			3.90776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60736057	Eh
Final Single Point Energy	-2034.62298153
CPCM Dielectric	-0.03597989	Eh
Nuclear Repulsion	1998.67286116	Eh
Dispersion correction	-0.015620955	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License