Azamethiphos_CONF55_gas

Title:	Azamethiphos_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387617
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_CONF55_gas
Cl	-4.934677	-0.720622	-2.116826
S	1.153179	1.907729	0.317193
P	2.763905	0.603233	0.109087
O	-0.942523	-2.119651	0.833662
O	2.088789	-0.654629	-0.606534
O	3.553220	1.303097	-1.094207
O	0.855195	-1.775843	2.158575
O	3.535848	0.331288	1.332076
N	-0.443833	-0.024768	1.362357
N	-2.195847	1.059845	0.111904
C	-1.540950	0.015695	0.530953
C	0.335108	1.111967	1.745574
C	-1.832648	-1.306092	0.220568
C	-0.053468	-1.338139	1.530818
C	-2.885606	-1.602687	-0.597651
C	-3.592187	-0.487914	-1.063671
C	-3.228308	0.797605	-0.693000
C	2.767970	-1.915790	-0.578409
C	4.512798	2.315848	-0.802426
H	-0.314922	1.873999	2.171641
H	1.071025	0.811173	2.488711
H	-3.155729	-2.611992	-0.873601
H	-3.787393	1.647858	-1.061104
H	3.072130	-2.180629	0.432444
H	3.639658	-1.900283	-1.233320
H	2.061210	-2.655565	-0.944319
H	4.027764	3.228085	-0.450760
H	5.035218	2.531037	-1.730596
H	5.230047	1.984289	-0.052532

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	1.722082
S2	P3	2.083136
S2	C12	1.828319
P3	O8	1.471582
P3	O5	1.596907
P3	O6	1.600233
O4	C14	1.373756
O4	C13	1.352806
O5	C18	1.432691
O6	C19	1.425339
O7	C14	1.187995
N9	C11	1.377148
N9	C12	1.430304
N9	C14	1.380474
N10	C11	1.301822
N10	C17	1.335146
C11	C13	1.388722
C12	H20	1.088469
C12	H21	1.088257
C13	C15	1.366079
C15	C16	1.399696
C15	H22	1.080653
C16	C17	1.386493
C17	H23	1.082131
C18	H24	1.088337
C18	H25	1.090408
C18	H26	1.086585
C19	H27	1.091377
C19	H28	1.086613
C19	H29	1.089366

Total SCF energy

	Value	Units
Total Energy	-2034.58421306	Eh
Nuclear Repulsion	1981.19968361	Eh
Electronic Energy	-4015.78389667	Eh
One Electron Energy	-6740.18758242	Eh
Two Electron Energy	2724.40368575	Eh
Potential Energy	-4063.83211825	Eh
Kinetic Energy	2029.24790519	Eh
Virial Ratio	2.00262970
Dispersion correction	-0.015052206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.92406	-20.25509	-0.33103
y	2.98460	-2.64357	0.34103
z	1.53062	-2.28581	-0.75519
μ [Debye]			2.26804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.58421306	Eh
Final Single Point Energy	-2034.59926527
Nuclear Repulsion	1981.19968361	Eh
Dispersion correction	-0.015052206	Eh

Report data

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