Imiprothrin_RR_CONF142_gas

Title:	Imiprothrin_RR_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460464
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF142_gas
O	0.365648	0.736806	0.932543
O	-0.743486	-0.817045	2.107815
O	3.866354	2.064337	0.861466
O	1.576994	-1.488559	-0.845865
N	2.527081	0.274370	0.310288
N	3.301356	-0.218384	-1.703568
C	-2.655511	-0.558571	-0.384116
C	-3.281347	0.047610	0.837397
C	-1.883306	0.458677	0.438625
C	-3.095082	-0.105705	-1.755632
C	-2.264963	-2.016618	-0.346930
C	-4.370682	1.038756	0.770700
C	-0.735385	0.034542	1.262405
C	-5.498841	1.039080	1.484049
C	-6.507920	2.135991	1.318335
C	-5.873091	-0.003113	2.493875
C	1.611506	0.272355	1.409002
C	3.538557	1.184473	0.116690
C	2.379120	-0.597121	-0.774054
C	4.160875	0.826273	-1.218311
C	3.624586	-1.030231	-2.846647
C	4.867009	-1.778298	-2.665005
C	5.896977	-2.369939	-2.498993
H	-3.302642	-0.619079	1.692230
H	-1.768615	1.432049	-0.026055
H	-4.002547	-0.631727	-2.057106
H	-3.302621	0.962195	-1.809246
H	-2.320894	-0.326999	-2.492166
H	-2.054584	-2.374140	0.657858
H	-3.078159	-2.622171	-0.751120
H	-1.377247	-2.196222	-0.955888
H	-4.226456	1.857616	0.071698
H	-6.198746	2.869997	0.575043
H	-7.478279	1.736429	1.012747
H	-6.671957	2.663865	2.261312
H	-5.153379	-0.814301	2.574622
H	-5.984209	0.442433	3.485579
H	-6.839834	-0.446859	2.244061
H	1.998836	0.948976	2.169815
H	1.522134	-0.731107	1.822171
H	4.180419	1.698323	-1.877033
H	5.192135	0.487371	-1.072222
H	3.703708	-0.398594	-3.735543
H	2.794808	-1.716960	-3.018438
H	6.803591	-2.906768	-2.353936

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	C17	1.412406
O1	C13	1.346944
O2	C13	1.199993
O3	C18	1.198459
O4	C19	1.201343
N5	C18	1.374355
N5	C17	1.430194
N5	C19	1.398995
N6	C20	1.437204
N6	C19	1.363069
N6	C21	1.438820
C7	C8	1.500407
C7	C11	1.509904
C7	C10	1.509757
C7	C9	1.519209
C8	C9	1.510799
C8	C12	1.474269
C8	H24	1.084282
C9	H25	1.084682
C9	C13	1.475204
C10	H26	1.091365
C10	H28	1.091247
C10	H27	1.089200
C11	H29	1.087051
C11	H30	1.091491
C11	H31	1.091388
C12	H32	1.086249
C12	C14	1.334770
C14	C15	1.499638
C14	C16	1.498659
C15	H34	1.092991
C15	H35	1.093053
C15	H33	1.089420
C16	H36	1.087443
C16	H38	1.092662
C16	H37	1.092856
C17	H39	1.089347
C17	H40	1.088867
C18	C20	1.515854
C20	H41	1.093054
C20	H42	1.095305
C21	H43	1.093326
C21	H44	1.090706
C21	C22	1.461579
C22	C23	1.199347
C23	H45	1.063568

Total SCF energy

	Value	Units
Total Energy	-1071.51921383	Eh
Nuclear Repulsion	1913.03427799	Eh
Electronic Energy	-2984.55349182	Eh
One Electron Energy	-5258.12323299	Eh
Two Electron Energy	2273.56974117	Eh
Potential Energy	-2138.46847489	Eh
Kinetic Energy	1066.94926106	Eh
Virial Ratio	2.00428320
Dispersion correction	-0.020449527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.37298	35.77973	0.40675
y	-0.04652	0.20239	0.15587
z	-1.41073	0.05506	-1.35568
μ [Debye]			3.61937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51921383	Eh
Final Single Point Energy	-1071.53966336
Nuclear Repulsion	1913.03427799	Eh
Dispersion correction	-0.020449527	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License