Azamethiphos_CONF54_gas

Title:	Azamethiphos_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387618
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_CONF54_gas
Cl	-5.416266	0.986839	-0.156519
S	1.608321	0.765571	-1.339269
P	2.812187	0.402277	0.319786
O	-1.267313	-1.787404	1.151058
O	3.507844	1.828948	0.519942
O	1.741037	0.383189	1.502794
O	0.827915	-2.595601	0.901359
O	3.711056	-0.757154	0.207764
N	-0.150162	-1.193725	-0.669592
N	-1.832723	0.228249	-1.644940
C	-1.374394	-0.566271	-0.721223
C	0.944012	-0.925153	-1.549633
C	-2.053827	-0.960956	0.424131
C	-0.067872	-1.929883	0.495236
C	-3.323170	-0.512165	0.656935
C	-3.827042	0.345967	-0.327637
C	-3.070052	0.685678	-1.438450
C	4.701080	2.140106	-0.194016
C	2.123786	-0.130916	2.782430
H	1.727215	-1.663876	-1.391275
H	0.601098	-0.979300	-2.581137
H	-3.898420	-0.787468	1.529414
H	-3.475260	1.351635	-2.189067
H	5.483047	1.404616	-0.005851
H	5.030662	3.115504	0.155682
H	4.517383	2.196030	-1.269093
H	2.576952	-1.116842	2.694891
H	1.213438	-0.207186	3.370855
H	2.814060	0.550283	3.281788

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	1.722101
S2	C12	1.828690
S2	P3	2.081764
P3	O6	1.596006
P3	O8	1.471324
P3	O5	1.599810
O4	C14	1.374431
O4	C13	1.352791
O5	C18	1.424910
O6	C19	1.431178
O7	C14	1.187666
N9	C12	1.429622
N9	C11	1.376629
N9	C14	1.380407
N10	C11	1.301761
N10	C17	1.335239
C11	C13	1.388971
C12	H20	1.088208
C12	H21	1.088358
C13	C15	1.366325
C15	C16	1.399878
C15	H22	1.080705
C16	C17	1.386486
C17	H23	1.082182
C18	H24	1.089873
C18	H26	1.092091
C18	H25	1.087343
C19	H29	1.090811
C19	H27	1.088610
C19	H28	1.086644

Total SCF energy

	Value	Units
Total Energy	-2034.58444898	Eh
Nuclear Repulsion	1975.15797841	Eh
Electronic Energy	-4009.74242739	Eh
One Electron Energy	-6728.14342118	Eh
Two Electron Energy	2718.40099379	Eh
Potential Energy	-4063.83344990	Eh
Kinetic Energy	2029.24900093	Eh
Virial Ratio	2.00262927
Dispersion correction	-0.014876572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.37952	-20.74850	-0.36898
y	2.01946	-1.19980	0.81966
z	3.32812	-3.37659	-0.04847
μ [Debye]			2.28811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.58444898	Eh
Final Single Point Energy	-2034.59932555
Nuclear Repulsion	1975.15797841	Eh
Dispersion correction	-0.014876572	Eh

Report data

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