Azamethiphos_CONF13_gas

Title:	Azamethiphos_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387637
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_CONF13_gas
Cl	-4.715157	1.333299	0.437700
S	2.716196	-0.660562	-0.810474
P	1.941720	0.771089	0.481038
O	-1.180351	-2.422998	0.447084
O	3.220673	1.046442	1.398891
O	1.866686	2.083252	-0.417856
O	0.761920	-3.418793	-0.153470
O	0.703473	0.390493	1.188519
N	0.074848	-1.409865	-1.072166
N	-1.300647	0.542616	-1.394154
C	-1.015612	-0.599799	-0.843286
C	1.234599	-1.054216	-1.819117
C	-1.784906	-1.263322	0.104081
C	-0.004749	-2.517679	-0.252679
C	-2.953323	-0.712462	0.543077
C	-3.268761	0.524033	-0.034566
C	-2.439723	1.105609	-0.978801
C	3.472840	0.199576	2.520829
C	1.013274	3.162493	-0.034450
H	1.552186	-1.882250	-2.450562
H	0.980852	-0.204247	-2.448113
H	-3.586627	-1.179549	1.283630
H	-2.703027	2.057861	-1.420772
H	2.615870	0.163418	3.193027
H	4.326756	0.621281	3.045076
H	3.717927	-0.815635	2.203100
H	0.018223	2.809927	0.234796
H	0.939434	3.821390	-0.895704
H	1.439674	3.716773	0.802612

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	1.723371
S2	C12	1.835062
S2	P3	2.077845
P3	O5	1.598122
P3	O6	1.592298
P3	O8	1.476021
O4	C13	1.352030
O4	C14	1.371376
O5	C18	1.428116
O6	C19	1.428311
O7	C14	1.187278
N9	C14	1.380270
N9	C11	1.377569
N9	C12	1.424586
N10	C17	1.336777
N10	C11	1.299928
C11	C13	1.389093
C12	H20	1.088680
C12	H21	1.087415
C13	C15	1.364318
C15	H22	1.080585
C15	C16	1.400747
C16	C17	1.384599
C17	H23	1.082336
C18	H25	1.087126
C18	H26	1.091638
C18	H24	1.089750
C19	H28	1.086902
C19	H29	1.090741
C19	H27	1.089460

Total SCF energy

	Value	Units
Total Energy	-2034.58375499	Eh
Nuclear Repulsion	2024.83959846	Eh
Electronic Energy	-4059.42335344	Eh
One Electron Energy	-6827.70285405	Eh
Two Electron Energy	2768.27950061	Eh
Potential Energy	-4063.82913259	Eh
Kinetic Energy	2029.24537760	Eh
Virial Ratio	2.00263072
Dispersion correction	-0.015915315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.55374	-13.45045	0.10329
y	6.13638	-5.09432	1.04206
z	2.28308	-2.41988	-0.13680
μ [Debye]			2.68430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.58375499	Eh
Final Single Point Energy	-2034.5996703
Nuclear Repulsion	2024.83959846	Eh
Dispersion correction	-0.015915315	Eh

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