Azamethiphos_CONF53_gas

Title:	Azamethiphos_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387619
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_CONF53_gas
Cl	-5.354118	-0.032127	0.260030
S	1.410309	1.288512	-1.513441
P	2.315364	1.375476	0.353762
O	-0.650251	-2.016481	0.988154
O	1.214505	0.689468	1.286778
O	3.462857	0.256401	0.368586
O	1.526270	-2.380890	0.506310
O	2.748842	2.743850	0.662304
N	0.167489	-1.065310	-0.840137
N	-1.840414	0.064909	-1.552634
C	-1.153756	-0.689043	-0.743724
C	1.128719	-0.508703	-1.736094
C	-1.640010	-1.302948	0.403208
C	0.489267	-1.866208	0.237957
C	-2.946176	-1.140030	0.768428
C	-3.693385	-0.324424	-0.088791
C	-3.118767	0.247672	-1.213691
C	1.507380	0.427405	2.662677
C	4.738665	0.571309	-0.178973
H	2.058576	-1.062238	-1.633342
H	0.773984	-0.598408	-2.762028
H	-3.376819	-1.597558	1.647728
H	-3.710731	0.875503	-1.866693
H	2.176517	-0.426621	2.758538
H	0.561024	0.196282	3.144591
H	1.946805	1.300120	3.147128
H	5.206351	1.399610	0.353603
H	4.663441	0.831184	-1.238052
H	5.353096	-0.320136	-0.076540

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	1.721960
S2	C12	1.832716
S2	P3	2.076809
P3	O5	1.597816
P3	O8	1.468179
P3	O6	1.602900
O4	C13	1.353113
O4	C14	1.372545
O5	C18	1.430927
O6	C19	1.423613
O7	C14	1.188396
N9	C12	1.427065
N9	C14	1.381038
N9	C11	1.377157
N10	C17	1.335092
N10	C11	1.301644
C11	C13	1.388804
C12	H20	1.087011
C12	H21	1.089231
C13	C15	1.366015
C15	H22	1.080719
C15	C16	1.399414
C16	C17	1.386679
C17	H23	1.082130
C18	H24	1.089171
C18	H26	1.090605
C18	H25	1.086853
C19	H29	1.087517
C19	H28	1.093088
C19	H27	1.090161

Total SCF energy

	Value	Units
Total Energy	-2034.58390660	Eh
Nuclear Repulsion	2008.23325903	Eh
Electronic Energy	-4042.81716563	Eh
One Electron Energy	-6793.98976461	Eh
Two Electron Energy	2751.17259899	Eh
Potential Energy	-4063.82571407	Eh
Kinetic Energy	2029.24180748	Eh
Virial Ratio	2.00263256
Dispersion correction	-0.016115203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.96417	-20.06109	-0.09692
y	-0.74429	-0.20255	-0.94685
z	2.59404	-2.72996	-0.13592
μ [Debye]			2.44381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.5839066	Eh
Final Single Point Energy	-2034.6000218
Nuclear Repulsion	2008.23325903	Eh
Dispersion correction	-0.016115203	Eh

Report data

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