Azamethiphos_CONF57_water

Title:	Azamethiphos_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387560
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_CONF57_water
Cl	-4.801976	1.275793	-0.968604
S	1.407936	0.075186	2.266508
P	2.205864	1.053787	0.622540
O	-0.447280	-1.375934	-1.755466
O	2.974433	-0.020492	-0.266308
O	0.921167	1.338781	-0.269472
O	1.452172	-2.430687	-1.167123
O	2.996670	2.222979	1.067610
N	0.049307	-1.444124	0.402483
N	-1.887907	-0.251696	1.224375
C	-1.146412	-0.761499	0.281366
C	0.854499	-1.539711	1.578932
C	-1.433119	-0.730298	-1.073540
C	0.477383	-1.810540	-0.850009
C	-2.556145	-0.109272	-1.538059
C	-3.351020	0.451326	-0.534518
C	-2.999700	0.359670	0.802724
C	4.211127	-0.595316	0.175206
C	1.034696	1.901941	-1.588467
H	0.290691	-1.994566	2.391783
H	1.713655	-2.171017	1.370827
H	-2.810627	-0.054274	-2.587405
H	-3.633643	0.792597	1.564991
H	4.073029	-1.162552	1.096657
H	4.967209	0.172805	0.332541
H	4.541258	-1.268768	-0.610343
H	1.644789	2.804699	-1.579325
H	0.026452	2.157348	-1.902040
H	1.457526	1.179854	-2.284901

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	1.724369
S2	C12	1.840366
S2	P3	2.072916
P3	O6	1.589765
P3	O8	1.480024
P3	O5	1.592113
O4	C14	1.365187
O4	C13	1.361524
O5	C18	1.433447
O6	C19	1.438675
O7	C14	1.198064
N9	C12	1.428812
N9	C11	1.382169
N9	C14	1.373407
N10	C11	1.303449
N10	C17	1.337027
C11	C13	1.385260
C12	H21	1.086280
C12	H20	1.088806
C13	C15	1.364785
C15	C16	1.397566
C15	H22	1.081163
C16	C17	1.385656
C17	H23	1.081832
C18	H25	1.089231
C18	H24	1.090825
C18	H26	1.086099
C19	H29	1.088676
C19	H27	1.089619
C19	H28	1.086332

Solvation input


CPCM Dielectric	-0.04363318Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2034.60345439	Eh
Nuclear Repulsion	2046.01462016	Eh
Electronic Energy	-4080.61807455	Eh
One Electron Energy	-6869.40409773	Eh
Two Electron Energy	2788.78602318	Eh
Potential Energy	-4063.75591018	Eh
Kinetic Energy	2029.15245579	Eh
Virial Ratio	2.00268634
Dispersion correction	-0.017601079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.11360	-17.14136	-1.02776
y	-2.65640	1.38704	-1.26936
z	-1.57273	0.76169	-0.81104
μ [Debye]			4.63511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60345439	Eh
Final Single Point Energy	-2034.62105547
CPCM Dielectric	-0.04363318	Eh
Nuclear Repulsion	2046.01462016	Eh
Dispersion correction	-0.017601079	Eh

Report data

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