Azamethiphos_CONF38_gas

Title:	Azamethiphos_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387624
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_CONF38_gas
Cl	-5.000855	0.603576	0.445129
S	1.663652	0.708443	-2.069327
P	2.326593	1.263882	-0.181009
O	-0.520568	-1.820841	1.220476
O	1.070896	1.066774	0.810428
O	3.231765	0.026846	0.235103
O	1.557227	-2.527007	0.694007
O	2.891563	2.618670	-0.204222
N	0.260932	-1.290918	-0.786501
N	-1.662719	-0.060819	-1.571754
C	-1.001535	-0.750016	-0.686387
C	1.202501	-1.050011	-1.834707
C	-1.462492	-1.096835	0.578067
C	0.569222	-1.937804	0.395781
C	-2.704558	-0.705088	0.990097
C	-3.421066	0.044495	0.050110
C	-2.879929	0.337633	-1.192736
C	0.106552	2.112502	0.903252
C	3.724617	-0.129315	1.567398
H	2.088890	-1.648347	-1.642325
H	0.775979	-1.342132	-2.793719
H	-3.109757	-0.949418	1.961916
H	-3.448352	0.914427	-1.910769
H	-0.640164	1.791814	1.625899
H	-0.382745	2.284778	-0.057854
H	0.563132	3.042084	1.241585
H	4.307632	0.740334	1.871627
H	4.364136	-1.006902	1.560734
H	2.911044	-0.291885	2.272737

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	1.721727
S2	P3	2.076956
S2	C12	1.832994
P3	O6	1.588315
P3	O8	1.468053
P3	O5	1.612009
O4	C13	1.350591
O4	C14	1.371658
O5	C18	1.425525
O6	C19	1.429090
O7	C14	1.188382
N9	C11	1.377106
N9	C14	1.382496
N9	C12	1.429449
N10	C11	1.302318
N10	C17	1.335672
C11	C13	1.389823
C12	H20	1.086601
C12	H21	1.089477
C13	C15	1.366002
C15	C16	1.399583
C15	H22	1.080886
C16	C17	1.386876
C17	H23	1.082297
C18	H26	1.089522
C18	H24	1.087494
C18	H25	1.092161
C19	H27	1.090299
C19	H29	1.088960
C19	H28	1.085904

Total SCF energy

	Value	Units
Total Energy	-2034.58304968	Eh
Nuclear Repulsion	2047.54034823	Eh
Electronic Energy	-4082.12339791	Eh
One Electron Energy	-6872.23605265	Eh
Two Electron Energy	2790.11265474	Eh
Potential Energy	-4063.82146400	Eh
Kinetic Energy	2029.23841431	Eh
Virial Ratio	2.00263381
Dispersion correction	-0.018023836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.73223	-12.81002	-1.07779
y	0.90489	-1.53479	-0.62990
z	4.22938	-3.81924	0.41015
μ [Debye]			3.33995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.58304968	Eh
Final Single Point Energy	-2034.60107352
Nuclear Repulsion	2047.54034823	Eh
Dispersion correction	-0.018023836	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License