Pymetrozine_CONF2_gas

Title:	Pymetrozine_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351767
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_CONF2_gas
O	1.242163	-2.318934	-0.042614
N	1.291206	-0.028798	0.138034
N	3.234157	-1.256044	0.043040
N	4.007908	-0.180148	-0.257292
N	-0.025447	0.259815	0.135135
N	-4.655837	-0.736407	-0.193950
C	2.114315	1.108392	0.505112
C	3.494283	0.961474	-0.059808
C	1.855395	-1.278970	0.043602
C	4.283757	2.191266	-0.346987
C	-0.955975	-0.593036	-0.032525
C	-2.340000	-0.123382	-0.031275
C	-2.699796	1.214401	0.122400
C	-3.369930	-1.048789	-0.186868
C	-4.038472	1.549449	0.115365
C	-4.979007	0.537995	-0.044415
H	2.170560	1.219295	1.597538
H	1.629362	2.004659	0.120220
H	3.814978	2.781132	-1.137512
H	5.294179	1.935752	-0.656447
H	4.341576	2.832050	0.536144
H	3.665363	-2.138977	-0.175845
H	-0.799512	-1.655269	-0.175484
H	-1.933160	1.967654	0.245317
H	-3.133263	-2.102038	-0.308736
H	-4.358162	2.575960	0.231907
H	-6.038110	0.770197	-0.055099

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	1.210377
N2	C7	1.451019
N2	C9	1.374830
N2	N5	1.347917
N3	C9	1.378953
N3	H22	1.006688
N3	N4	1.358839
N4	C8	1.267324
N5	C11	1.273321
N6	C14	1.323325
N6	C16	1.323216
C7	H18	1.089319
C7	H17	1.099481
C7	C8	1.498343
C8	C10	1.489339
C10	H20	1.087201
C10	H19	1.092074
C10	H21	1.092642
C11	H23	1.083170
C11	C12	1.461541
C12	C14	1.393321
C12	C13	1.393819
C13	H24	1.081771
C13	C15	1.379986
C14	H25	1.086369
C15	C16	1.390387
C15	H26	1.081438
C16	H27	1.084311

Total SCF energy

	Value	Units
Total Energy	-736.67828770	Eh
Nuclear Repulsion	1021.47245755	Eh
Electronic Energy	-1758.15074525	Eh
One Electron Energy	-3026.06782321	Eh
Two Electron Energy	1267.91707796	Eh
Potential Energy	-1470.37345912	Eh
Kinetic Energy	733.69517141	Eh
Virial Ratio	2.00406588
Dispersion correction	-0.009184446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.46192	-3.54074	0.92118
y	9.50345	-7.84307	1.66038
z	0.27050	-0.05948	0.21102
μ [Debye]			4.85607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-736.6782877	Eh
Final Single Point Energy	-736.68747215
Nuclear Repulsion	1021.47245755	Eh
Dispersion correction	-0.009184446	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License