Pymetrozine_CONF1_gas

Title:	Pymetrozine_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351768
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H11N5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Pymetrozine_CONF1_gas
O	1.265041	-2.339045	-0.023947
N	1.283470	-0.048102	0.153941
N	3.242664	-1.246645	0.053360
N	3.996614	-0.161546	-0.268939
N	-0.035174	0.226144	0.141911
N	-3.963835	1.582738	0.075647
C	2.094788	1.099640	0.514078
C	3.467713	0.973118	-0.071500
C	1.864289	-1.290168	0.057807
C	4.231662	2.213388	-0.381108
C	-0.956551	-0.638277	-0.015080
C	-2.346961	-0.184419	-0.032624
C	-3.370979	-1.113630	-0.176209
C	-2.713997	1.159043	0.088700
C	-4.684797	-0.677531	-0.191426
C	-4.928157	0.679830	-0.061575
H	2.165567	1.206631	1.605916
H	1.590580	1.989675	0.140339
H	3.739685	2.789931	-1.167217
H	5.240726	1.972261	-0.705786
H	4.293432	2.861303	0.496494
H	3.683591	-2.124642	-0.166415
H	-0.788160	-1.701478	-0.138760
H	-3.139700	-2.167785	-0.274878
H	-1.946003	1.915299	0.201029
H	-5.504737	-1.373631	-0.301950
H	-5.943776	1.059403	-0.068920

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.210754
N2	C7	1.450947
N2	C9	1.374526
N2	N5	1.346914
N3	C9	1.379069
N3	H22	1.006775
N3	N4	1.360058
N4	C8	1.267352
N5	C11	1.273109
N6	C14	1.319766
N6	C16	1.328153
C7	H18	1.089068
C7	H17	1.099348
C7	C8	1.497943
C8	C10	1.489209
C10	H20	1.087092
C10	H19	1.091976
C10	H21	1.092609
C11	C12	1.462715
C11	H23	1.083535
C12	C14	1.397972
C12	C13	1.390202
C13	C15	1.384389
C13	H24	1.083729
C14	H25	1.083677
C15	H26	1.081236
C15	C16	1.385104
C16	H27	1.084256

Total SCF energy

	Value	Units
Total Energy	-736.67764443	Eh
Nuclear Repulsion	1021.87618546	Eh
Electronic Energy	-1758.55382989	Eh
One Electron Energy	-3026.93556801	Eh
Two Electron Energy	1268.38173812	Eh
Potential Energy	-1470.37331566	Eh
Kinetic Energy	733.69567123	Eh
Virial Ratio	2.00406432
Dispersion correction	-0.009183772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.28121	-2.76703	0.51418
y	5.96496	-5.71191	0.25306
z	-0.26968	0.30510	0.03542
μ [Debye]			1.45943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-736.67764443	Eh
Final Single Point Energy	-736.6868282
Nuclear Repulsion	1021.87618546	Eh
Dispersion correction	-0.009183772	Eh

Report data

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