Imiprothrin_RR_CONF218_gas

Title:	Imiprothrin_RR_CONF218_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411880
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_CONF218_gas
O	0.203087	0.331788	-0.324733
O	-0.911389	1.842304	-1.529853
O	1.820333	-2.011704	-2.142096
O	3.385493	0.893266	1.004754
N	2.369605	-0.310665	-0.692791
N	3.948986	-1.285702	0.510184
C	-3.078914	1.525595	0.706433
C	-3.450435	0.666878	-0.460623
C	-2.064147	0.551962	0.126977
C	-3.610337	1.164051	2.072316
C	-2.931083	3.013116	0.502089
C	-4.381577	-0.486520	-0.353434
C	-0.905473	1.000942	-0.670067
C	-5.708020	-0.389732	-0.260077
C	-6.576701	-1.608594	-0.183148
C	-6.435267	0.919816	-0.236241
C	1.377326	0.641414	-1.059817
C	2.475565	-1.567314	-1.243473
C	3.265297	-0.117080	0.367168
C	3.596170	-2.254032	-0.489895
C	5.102164	-1.415625	1.360250
C	6.343296	-1.527172	0.597692
C	7.348309	-1.641725	-0.046756
H	-3.472119	1.193655	-1.411951
H	-1.873374	-0.322641	0.739461
H	-4.604208	1.590907	2.220834
H	-3.695622	0.088116	2.216593
H	-2.958493	1.560297	2.852638
H	-3.892690	3.500395	0.677310
H	-2.217381	3.436852	1.210942
H	-2.603011	3.274519	-0.500237
H	-3.935727	-1.476672	-0.378789
H	-5.994100	-2.528693	-0.200499
H	-7.176275	-1.606387	0.730513
H	-7.281397	-1.642157	-1.017606
H	-5.765750	1.776691	-0.277038
H	-7.124022	0.993441	-1.081574
H	-7.044290	1.009981	0.666672
H	1.194862	0.574158	-2.131963
H	1.736143	1.640811	-0.814918
H	3.245325	-3.196785	-0.061331
H	4.425867	-2.477332	-1.168306
H	4.991664	-2.291933	2.005330
H	5.137762	-0.543079	2.013576
H	8.243972	-1.728703	-0.612834

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	1.340122
O1	C17	1.419526
O2	C13	1.202978
O3	C18	1.197637
O4	C19	1.200734
N5	C17	1.423299
N5	C19	1.401161
N5	C18	1.376098
N6	C21	1.438510
N6	C20	1.436071
N6	C19	1.361456
C7	C9	1.521014
C7	C10	1.509557
C7	C11	1.508751
C7	C8	1.495808
C8	C9	1.510058
C8	C12	1.486217
C8	H24	1.087653
C9	C13	1.476275
C9	H25	1.084648
C10	H28	1.091244
C10	H26	1.091807
C10	H27	1.088910
C11	H31	1.086563
C11	H29	1.092168
C11	H30	1.091511
C12	C14	1.333242
C12	H32	1.086198
C14	C16	1.498123
C14	C15	1.498716
C15	H34	1.092827
C15	H33	1.089177
C15	H35	1.092723
C16	H38	1.092836
C16	H37	1.092882
C16	H36	1.088188
C17	H40	1.089734
C17	H39	1.089639
C18	C20	1.514997
C20	H41	1.093409
C20	H42	1.094761
C21	H44	1.090614
C21	C22	1.460940
C21	H43	1.093734
C22	C23	1.199369
C23	H45	1.063119

Total SCF energy

	Value	Units
Total Energy	-1071.51999519	Eh
Nuclear Repulsion	1878.78195699	Eh
Electronic Energy	-2950.30195219	Eh
One Electron Energy	-5189.47541186	Eh
Two Electron Energy	2239.17345968	Eh
Potential Energy	-2138.46913902	Eh
Kinetic Energy	1066.94914383	Eh
Virial Ratio	2.00428404
Dispersion correction	-0.020473561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.29224	38.58762	0.29538
y	4.01893	-5.05010	-1.03117
z	7.61867	-6.79099	0.82768
μ [Debye]			3.44375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51999519	Eh
Final Single Point Energy	-1071.54046876
Nuclear Repulsion	1878.78195699	Eh
Dispersion correction	-0.020473561	Eh

Report data

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