Azamethiphos_CONF76_gas

Title:	Azamethiphos_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387606
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_CONF76_gas
Cl	-5.146198	1.449953	-0.627350
S	1.752413	0.444464	-1.378272
P	2.564647	0.354914	0.536299
O	-1.427572	-1.657199	1.130151
O	3.243110	1.800960	0.643261
O	1.265558	0.524587	1.453348
O	0.584479	-2.684293	1.090071
O	3.426965	-0.802857	0.817636
N	-0.154907	-1.351830	-0.661019
N	-1.623198	0.140120	-1.858563
C	-1.300178	-0.608115	-0.843566
C	1.033394	-1.235841	-1.449055
C	-2.075089	-0.819104	0.289437
C	-0.214641	-1.976653	0.569994
C	-3.289608	-0.207186	0.415057
C	-3.643328	0.609760	-0.664608
C	-2.805774	0.752204	-1.760425
C	4.571632	1.987357	0.160521
C	1.369676	0.252453	2.854933
H	1.757325	-1.976728	-1.115970
H	0.800568	-1.405482	-2.498709
H	-3.929788	-0.332438	1.276615
H	-3.096992	1.385263	-2.588338
H	4.831110	3.025776	0.350487
H	4.636128	1.800723	-0.913398
H	5.277901	1.336694	0.675473
H	1.750166	-0.751807	3.035095
H	0.365146	0.335127	3.260957
H	2.012214	0.983344	3.347748

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	1.722188
S2	P3	2.081664
S2	C12	1.829050
P3	O6	1.599187
P3	O8	1.470774
P3	O5	1.600875
O4	C14	1.373691
O4	C13	1.352214
O5	C18	1.425746
O6	C19	1.431551
O7	C14	1.187361
N9	C14	1.381798
N9	C11	1.377709
N9	C12	1.430564
N10	C17	1.335202
N10	C11	1.301698
C11	C13	1.388776
C12	H21	1.088467
C12	H20	1.088088
C13	C15	1.365753
C15	C16	1.399355
C15	H22	1.080648
C16	C17	1.386579
C17	H23	1.082133
C18	H25	1.091922
C18	H24	1.087074
C18	H26	1.089658
C19	H27	1.088930
C19	H29	1.090836
C19	H28	1.086633

Total SCF energy

	Value	Units
Total Energy	-2034.58291702	Eh
Nuclear Repulsion	1995.40820156	Eh
Electronic Energy	-4029.99111859	Eh
One Electron Energy	-6768.61002470	Eh
Two Electron Energy	2738.61890612	Eh
Potential Energy	-4063.83117215	Eh
Kinetic Energy	2029.24825513	Eh
Virial Ratio	2.00262889
Dispersion correction	-0.015386115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.61837	-18.93439	-0.31602
y	1.71393	-0.80052	0.91340
z	5.06786	-5.25244	-0.18458
μ [Debye]			2.50111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.58291702	Eh
Final Single Point Energy	-2034.59830314
Nuclear Repulsion	1995.40820156	Eh
Dispersion correction	-0.015386115	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License