Imiprothrin_RR_CONF221_gas

Title:	Imiprothrin_RR_CONF221_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411879
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF221_gas
O	0.316857	0.819961	0.071899
O	-0.828095	2.189889	-1.275156
O	1.550213	-1.315129	-2.231966
O	3.576057	0.642080	1.353789
N	2.367861	-0.037038	-0.502070
N	3.797536	-1.452125	0.417482
C	-3.181169	1.785551	0.714271
C	-3.291174	0.713192	-0.323258
C	-1.976832	0.916231	0.398051
C	-3.816764	1.543286	2.062239
C	-3.239952	3.230531	0.283020
C	-4.052878	-0.542977	-0.100664
C	-0.810951	1.400900	-0.368513
C	-5.371249	-0.668660	-0.254318
C	-6.064079	-1.978699	-0.033388
C	-6.260284	0.465587	-0.663478
C	1.515824	1.097753	-0.633234
C	2.275304	-1.160651	-1.291316
C	3.296060	-0.191783	0.536078
C	3.284099	-2.142799	-0.732190
C	4.913353	-1.926299	1.191615
C	6.113065	-2.117233	0.379686
C	7.079515	-2.298142	-0.307197
H	-3.284295	1.080264	-1.346708
H	-1.735427	0.177088	1.154299
H	-4.879360	1.792087	2.030966
H	-3.736537	0.505571	2.382905
H	-3.350004	2.169762	2.824193
H	-4.277501	3.570818	0.304331
H	-2.674296	3.866816	0.966060
H	-2.854376	3.392269	-0.719520
H	-3.480323	-1.418587	0.191609
H	-6.572025	-2.313212	-0.941285
H	-5.371468	-2.762826	0.269879
H	-6.832739	-1.890984	0.738544
H	-6.752743	0.247223	-1.614460
H	-7.056928	0.617571	0.068997
H	-5.724376	1.406351	-0.774246
H	1.318076	1.280392	-1.688414
H	2.014351	1.963878	-0.199029
H	2.794795	-3.086538	-0.475754
H	4.059069	-2.354320	-1.475906
H	4.654185	-2.870303	1.680099
H	5.103942	-1.200773	1.983365
H	7.945228	-2.443257	-0.907852

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	C13	1.342909
O1	C17	1.418416
O2	C13	1.201998
O3	C18	1.197682
O4	C19	1.200990
N5	C18	1.376220
N5	C17	1.425104
N5	C19	1.401160
N6	C21	1.438461
N6	C20	1.436104
N6	C19	1.361619
C7	C9	1.518598
C7	C8	1.496169
C7	C10	1.509865
C7	C11	1.509106
C8	C9	1.512946
C8	H24	1.087308
C8	C12	1.485834
C9	H25	1.084675
C9	C13	1.477093
C10	H28	1.091289
C10	H26	1.091783
C10	H27	1.089089
C11	H31	1.086239
C11	H29	1.092134
C11	H30	1.091498
C12	C14	1.333232
C12	H32	1.086248
C14	C15	1.498341
C14	C16	1.498103
C15	H34	1.089282
C15	H35	1.092891
C15	H33	1.092788
C16	H36	1.092962
C16	H37	1.092822
C16	H38	1.088349
C17	H40	1.089603
C17	H39	1.088975
C18	C20	1.514894
C20	H42	1.094730
C20	H41	1.093536
C21	H44	1.090679
C21	C22	1.461162
C21	H43	1.094042
C22	C23	1.199401
C23	H45	1.063628

Total SCF energy

	Value	Units
Total Energy	-1071.51906130	Eh
Nuclear Repulsion	1884.03138332	Eh
Electronic Energy	-2955.55044462	Eh
One Electron Energy	-5200.01407300	Eh
Two Electron Energy	2244.46362838	Eh
Potential Energy	-2138.45755127	Eh
Kinetic Energy	1066.93848997	Eh
Virial Ratio	2.00429319
Dispersion correction	-0.020420681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.33585	38.50056	0.16470
y	1.92457	-3.15921	-1.23464
z	5.42704	-4.83970	0.58734
μ [Debye]			3.50033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5190613	Eh
Final Single Point Energy	-1071.53948198
Nuclear Repulsion	1884.03138332	Eh
Dispersion correction	-0.020420681	Eh

Report data

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