Azamethiphos_CONF56_gas

Title:	Azamethiphos_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387616
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_CONF56_gas
Cl	-5.239950	0.909115	-0.880998
S	1.140557	0.077774	2.101748
P	2.430067	0.985974	0.748635
O	-0.604524	-1.039192	-2.028533
O	3.522221	-0.115716	0.341356
O	1.541069	1.037523	-0.577317
O	1.427677	-1.916152	-1.575833
O	2.959377	2.242618	1.293365
N	-0.074577	-1.351424	0.101529
N	-2.110546	-0.507389	1.078891
C	-1.334910	-0.797054	0.074491
C	0.739498	-1.501376	1.264001
C	-1.641539	-0.617568	-1.268073
C	0.389458	-1.483576	-1.192154
C	-2.849283	-0.092873	-1.632059
C	-3.689217	0.231955	-0.560792
C	-3.294928	0.014414	0.750832
C	4.648919	-0.312745	1.189581
C	2.117750	1.473141	-1.812182
H	0.203608	-2.075883	2.018381
H	1.644672	-2.036426	0.988115
H	-3.140966	0.066127	-2.660435
H	-3.957898	0.270051	1.567032
H	4.342664	-0.598741	2.198246
H	5.262016	0.585803	1.250233
H	5.231194	-1.121313	0.755379
H	2.766243	0.703084	-2.227232
H	2.676498	2.400538	-1.682262
H	1.292084	1.651323	-2.496085

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	1.722164
S2	P3	2.078119
S2	C12	1.832043
P3	O6	1.597224
P3	O8	1.468351
P3	O5	1.603870
O4	C14	1.372956
O4	C13	1.353317
O5	C18	1.423992
O6	C19	1.430809
O7	C14	1.188373
N9	C11	1.377133
N9	C12	1.427076
N9	C14	1.380727
N10	C17	1.335164
N10	C11	1.301667
C11	C13	1.388782
C12	H20	1.089186
C12	H21	1.087075
C13	C15	1.366176
C15	C16	1.399505
C15	H22	1.080702
C16	C17	1.386775
C17	H23	1.082156
C18	H25	1.089475
C18	H24	1.092241
C18	H26	1.086903
C19	H27	1.088943
C19	H28	1.090479
C19	H29	1.086829

Total SCF energy

	Value	Units
Total Energy	-2034.58411158	Eh
Nuclear Repulsion	2004.18350428	Eh
Electronic Energy	-4038.76761586	Eh
One Electron Energy	-6785.90092121	Eh
Two Electron Energy	2747.13330535	Eh
Potential Energy	-4063.82422118	Eh
Kinetic Energy	2029.24010960	Eh
Virial Ratio	2.00263350
Dispersion correction	-0.015972820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.38286	-20.52829	-0.14543
y	-2.37516	1.50625	-0.86891
z	0.22711	-0.60661	-0.37950
μ [Debye]			2.43824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.58411158	Eh
Final Single Point Energy	-2034.6000844
Nuclear Repulsion	2004.18350428	Eh
Dispersion correction	-0.015972820	Eh

Report data

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