Azamethiphos_CONF82_water

Title:	Azamethiphos_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387546
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_CONF82_water
Cl	-5.536200	0.903408	-0.252523
S	1.804398	0.695802	-1.175561
P	3.057149	0.178153	0.415896
O	-1.319450	-1.672235	1.246513
O	3.999640	1.457313	0.482149
O	2.226192	0.270502	1.762516
O	0.798711	-2.423704	1.071855
O	3.699072	-1.146168	0.272238
N	-0.173438	-1.085858	-0.555268
N	-1.870806	0.282929	-1.599497
C	-1.413728	-0.485163	-0.650370
C	0.930155	-0.886670	-1.442519
C	-2.116984	-0.878727	0.476779
C	-0.110860	-1.788757	0.619347
C	-3.409662	-0.482816	0.667936
C	-3.911242	0.334033	-0.349474
C	-3.133239	0.692784	-1.438861
C	5.024901	1.674225	-0.501692
C	1.454394	1.413196	2.151534
H	1.621787	-1.721557	-1.366111
H	0.564886	-0.851268	-2.466497
H	-3.996232	-0.775302	1.527880
H	-3.537588	1.331392	-2.212929
H	5.589031	0.762854	-0.695411
H	5.693152	2.428099	-0.095554
H	4.593926	2.041728	-1.432376
H	0.828200	1.769520	1.332884
H	2.102916	2.218300	2.493206
H	0.815060	1.092785	2.969313

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	1.724551
S2	C12	1.827508
S2	P3	2.090474
P3	O8	1.478692
P3	O6	1.585056
P3	O5	1.590261
O4	C14	1.366603
O4	C13	1.363160
O5	C18	1.437412
O6	C19	1.432744
O7	C14	1.198015
N9	C11	1.381375
N9	C14	1.370293
N9	C12	1.429968
N10	C11	1.303736
N10	C17	1.336982
C11	C13	1.385614
C12	H20	1.086844
C12	H21	1.087753
C13	C15	1.365395
C15	C16	1.397837
C15	H22	1.081257
C16	C17	1.385913
C17	H23	1.081896
C18	H25	1.086201
C18	H26	1.089482
C18	H24	1.089205
C19	H29	1.086358
C19	H28	1.088813
C19	H27	1.090538

Solvation input


CPCM Dielectric	-0.05050146Eh
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	-2034.60580073	Eh
Nuclear Repulsion	1963.95348050	Eh
Electronic Energy	-3998.55928124	Eh
One Electron Energy	-6705.77233229	Eh
Two Electron Energy	2707.21305105	Eh
Potential Energy	-4063.74983941	Eh
Kinetic Energy	2029.14403868	Eh
Virial Ratio	2.00269166
Dispersion correction	-0.014707033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.89740	-19.49655	-1.59914
y	6.42750	-3.98749	2.44000
z	-0.06231	-0.92647	-0.98878
μ [Debye]			7.82963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60580073	Eh
Final Single Point Energy	-2034.62050777
CPCM Dielectric	-0.05050146	Eh
Nuclear Repulsion	1963.9534805	Eh
Dispersion correction	-0.014707033	Eh

Report data

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