Azamethiphos_CONF25_gas

Title:	Azamethiphos_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387631
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_CONF25_gas
Cl	-4.637957	1.150492	-1.133834
S	2.735794	-0.450753	1.509743
P	2.408860	0.854070	-0.071516
O	-0.751959	-2.206942	-0.664026
O	1.573101	0.033501	-1.176073
O	1.269408	1.803756	0.508102
O	1.090733	-3.100333	0.296827
O	3.671510	1.431128	-0.549147
N	0.095821	-1.173095	1.106171
N	-1.522813	0.615380	1.243237
C	-1.007698	-0.451148	0.703768
C	1.038142	-0.790614	2.111878
C	-1.517613	-1.125022	-0.400039
C	0.258696	-2.253614	0.265563
C	-2.649402	-0.673330	-1.018170
C	-3.205829	0.479018	-0.451883
C	-2.626675	1.081175	0.654064
C	2.287926	-0.818389	-2.073780
C	0.639510	2.780298	-0.319867
H	0.641383	0.087365	2.614777
H	1.167257	-1.590619	2.839943
H	-3.089785	-1.162913	-1.875107
H	-3.072620	1.967489	1.086719
H	1.550164	-1.269863	-2.732065
H	2.807231	-1.611655	-1.533405
H	3.007287	-0.251461	-2.663895
H	0.060444	3.421979	0.338382
H	-0.030341	2.310603	-1.040319
H	1.376625	3.385182	-0.849543

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	1.722476
S2	C12	1.833056
S2	P3	2.076013
P3	O6	1.592549
P3	O5	1.609929
P3	O8	1.468132
O4	C13	1.351468
O4	C14	1.373950
O5	C18	1.429185
O6	C19	1.426863
O7	C14	1.187517
N9	C14	1.378648
N9	C11	1.378728
N9	C12	1.430282
N10	C17	1.335141
N10	C11	1.301481
C11	C13	1.390147
C12	H21	1.089384
C12	H20	1.086817
C13	C15	1.366403
C15	C16	1.399356
C15	H22	1.080726
C16	C17	1.386049
C17	H23	1.082409
C18	H26	1.089552
C18	H25	1.091308
C18	H24	1.086950
C19	H29	1.090770
C19	H28	1.090121
C19	H27	1.086445

Total SCF energy

	Value	Units
Total Energy	-2034.58186848	Eh
Nuclear Repulsion	2055.31435992	Eh
Electronic Energy	-4089.89622840	Eh
One Electron Energy	-6887.72694091	Eh
Two Electron Energy	2797.83071251	Eh
Potential Energy	-4063.82239665	Eh
Kinetic Energy	2029.24052817	Eh
Virial Ratio	2.00263219
Dispersion correction	-0.018019209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.99815	-9.65357	-1.65543
y	2.71149	-2.42894	0.28255
z	-2.12163	2.00310	-0.11853
μ [Debye]			4.27923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.58186848	Eh
Final Single Point Energy	-2034.59988769
Nuclear Repulsion	2055.31435992	Eh
Dispersion correction	-0.018019209	Eh

Report data

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