Azamethiphos_CONF59_gas

Title:	Azamethiphos_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387614
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_CONF59_gas
Cl	-5.836636	0.531332	-0.642263
S	1.543245	1.024371	-0.840415
P	3.074827	0.400118	0.438760
O	-1.520630	-1.553589	1.263124
O	4.020331	1.692131	0.424221
O	2.426325	0.513431	1.884971
O	0.682951	-2.057685	1.286434
O	3.691296	-0.882151	0.057970
N	-0.306437	-0.939920	-0.487307
N	-2.049476	0.175749	-1.724927
C	-1.589153	-0.487219	-0.703372
C	0.835508	-0.603278	-1.279178
C	-2.327798	-0.895523	0.400414
C	-0.250620	-1.567663	0.739257
C	-3.661370	-0.609115	0.477737
C	-4.168989	0.103026	-0.615333
C	-3.351012	0.470443	-1.672959
C	4.885961	1.915413	-0.683576
C	2.956455	-0.247361	2.972326
H	1.598953	-1.373205	-1.186135
H	0.520982	-0.531432	-2.317845
H	-4.282012	-0.901604	1.312712
H	-3.759182	1.023262	-2.508951
H	5.646643	1.138234	-0.755111
H	5.366609	2.876617	-0.518709
H	4.331090	1.957116	-1.623410
H	3.898144	0.179340	3.320049
H	3.105193	-1.288932	2.694417
H	2.224141	-0.193238	3.773025

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	1.721981
S2	C12	1.828290
S2	P3	2.090867
P3	O6	1.589000
P3	O8	1.472837
P3	O5	1.601089
O4	C14	1.373885
O4	C13	1.352346
O5	C18	1.423511
O6	C19	1.429050
O7	C14	1.187888
N9	C12	1.429834
N9	C14	1.378998
N9	C11	1.377310
N10	C11	1.301921
N10	C17	1.335493
C11	C13	1.389479
C12	H20	1.088252
C12	H21	1.087620
C13	C15	1.366171
C15	H22	1.080708
C15	C16	1.399866
C16	C17	1.386598
C17	H23	1.082171
C18	H25	1.087252
C18	H26	1.092204
C18	H24	1.089845
C19	H28	1.088222
C19	H27	1.090763
C19	H29	1.086431

Total SCF energy

	Value	Units
Total Energy	-2034.58557103	Eh
Nuclear Repulsion	1935.75061689	Eh
Electronic Energy	-3970.33618793	Eh
One Electron Energy	-6649.39209009	Eh
Two Electron Energy	2679.05590217	Eh
Potential Energy	-4063.82537351	Eh
Kinetic Energy	2029.23980248	Eh
Virial Ratio	2.00263437
Dispersion correction	-0.013816488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.83574	-23.14591	-0.31016
y	1.64484	-1.06140	0.58344
z	2.40147	-2.62183	-0.22036
μ [Debye]			1.77046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.58557103	Eh
Final Single Point Energy	-2034.59938752
Nuclear Repulsion	1935.75061689	Eh
Dispersion correction	-0.013816488	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License