Azamethiphos_CONF72_gas

Title:	Azamethiphos_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387610
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H10ClN2O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Azamethiphos_CONF72_gas
Cl	-4.807653	1.352816	-0.788786
S	2.460095	-0.838285	-0.003857
P	2.081479	1.026778	0.847797
O	-1.346491	-2.309131	-1.880373
O	3.502444	1.740388	0.670734
O	1.220039	1.764323	-0.271154
O	0.565431	-3.485728	-1.587680
O	1.533536	0.984169	2.213888
N	-0.082238	-1.812774	-0.127021
N	-1.411513	0.012066	0.730481
C	-1.144863	-0.936014	-0.119795
C	1.071123	-1.783609	0.716593
C	-1.924353	-1.281135	-1.218600
C	-0.182862	-2.635875	-1.229309
C	-3.080370	-0.602443	-1.481065
C	-3.376408	0.420087	-0.572478
C	-2.537000	0.690901	0.497090
C	4.536031	1.475083	1.614470
C	0.483179	2.939516	0.060675
H	0.802613	-1.362882	1.683700
H	1.435128	-2.799137	0.854000
H	-3.721594	-0.829285	-2.320872
H	-2.781371	1.481613	1.194743
H	4.252646	1.799794	2.615414
H	5.410692	2.031742	1.287726
H	4.785888	0.412356	1.643700
H	-0.101805	2.798892	0.968844
H	-0.187671	3.133266	-0.772277
H	1.147796	3.795131	0.187014

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	1.721986
S2	P3	2.084976
S2	C12	1.828094
P3	O6	1.593142
P3	O5	1.599916
P3	O8	1.472502
O4	C14	1.372836
O4	C13	1.352274
O5	C18	1.424544
O6	C19	1.426237
O7	C14	1.187696
N9	C14	1.379369
N9	C11	1.377655
N9	C12	1.429257
N10	C17	1.334919
N10	C11	1.301125
C11	C13	1.390714
C12	H21	1.087510
C12	H20	1.088304
C13	C15	1.365974
C15	H22	1.080695
C15	C16	1.399549
C16	C17	1.386334
C17	H23	1.082434
C18	H25	1.087043
C18	H24	1.089786
C18	H26	1.092095
C19	H29	1.090759
C19	H28	1.086917
C19	H27	1.089382

Total SCF energy

	Value	Units
Total Energy	-2034.58450575	Eh
Nuclear Repulsion	1979.17945047	Eh
Electronic Energy	-4013.76395622	Eh
One Electron Energy	-6735.95342635	Eh
Two Electron Energy	2722.18947013	Eh
Potential Energy	-4063.83897780	Eh
Kinetic Energy	2029.25447205	Eh
Virial Ratio	2.00262660
Dispersion correction	-0.015037429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.46968	-15.56649	-0.09681
y	7.14896	-6.25237	0.89660
z	7.63386	-7.36329	0.27056
μ [Debye]			2.39316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.58450575	Eh
Final Single Point Energy	-2034.59954318
Nuclear Repulsion	1979.17945047	Eh
Dispersion correction	-0.015037429	Eh

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