Imiprothrin_RR_CONF38_gas

Title:	Imiprothrin_RR_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418667
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_CONF38_gas
O	0.307675	1.935106	0.724653
O	0.100868	-0.129300	1.565352
O	3.260699	-0.331755	1.954132
O	1.738818	1.489928	-1.942066
N	2.347240	0.854125	0.199408
N	2.707001	-0.547747	-1.471222
C	-2.346808	0.105589	-0.481049
C	-2.787078	-0.115774	0.939635
C	-1.803471	0.980902	0.633975
C	-3.287028	0.770935	-1.455404
C	-1.455326	-0.923515	-1.133106
C	-4.144440	0.228150	1.414334
C	-0.392385	0.836912	1.049458
C	-5.040094	-0.621446	1.921520
C	-6.375048	-0.139267	2.405023
C	-4.819826	-2.096923	2.064835
C	1.708202	1.916148	0.915461
C	2.972627	-0.220852	0.798645
C	2.212587	0.687318	-1.182499
C	3.256052	-1.204854	-0.318294
C	2.865321	-1.033922	-2.814335
C	4.268833	-1.160023	-3.201040
C	5.424203	-1.282768	-3.498624
H	-2.334938	-0.981356	1.412296
H	-2.171763	2.001623	0.632286
H	-3.896466	1.545350	-0.991802
H	-2.726399	1.233258	-2.269437
H	-3.967964	0.036979	-1.890152
H	-2.066727	-1.670684	-1.642489
H	-0.811980	-0.455668	-1.882135
H	-0.822068	-1.449762	-0.421293
H	-4.425441	1.275654	1.351616
H	-6.494619	0.936068	2.278812
H	-7.190669	-0.633790	1.871428
H	-6.513010	-0.368726	3.464738
H	-5.598977	-2.650735	1.535296
H	-3.860895	-2.433463	1.677691
H	-4.882998	-2.399793	3.112928
H	2.048788	2.881279	0.548547
H	1.974561	1.804605	1.967430
H	4.331837	-1.382250	-0.408835
H	2.769253	-2.160880	-0.105041
H	2.352516	-0.341551	-3.483506
H	2.371271	-2.004577	-2.920735
H	6.447413	-1.383462	-3.770147

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	1.413592
O1	C13	1.342242
O2	C13	1.201254
O3	C18	1.196008
O4	C19	1.202324
N5	C18	1.380496
N5	C19	1.398436
N5	C17	1.431431
N6	C21	1.437144
N6	C20	1.436137
N6	C19	1.361320
C7	C8	1.503723
C7	C10	1.508664
C7	C9	1.518113
C7	C11	1.509627
C8	C12	1.478531
C8	C9	1.504529
C8	H24	1.084929
C9	H25	1.085133
C9	C13	1.478013
C10	H27	1.091191
C10	H26	1.089064
C10	H28	1.091499
C11	H31	1.088407
C11	H29	1.091579
C11	H30	1.092620
C12	H32	1.086352
C12	C14	1.334634
C14	C16	1.498696
C14	C15	1.499458
C15	H34	1.092938
C15	H35	1.093015
C15	H33	1.089299
C16	H38	1.092804
C16	H37	1.087515
C16	H36	1.092793
C17	H40	1.090884
C17	H39	1.087245
C18	C20	1.515303
C20	H42	1.093817
C20	H41	1.094066
C21	C22	1.461263
C21	H43	1.090934
C21	H44	1.094339
C22	C23	1.199376
C23	H45	1.063401

Total SCF energy

	Value	Units
Total Energy	-1071.51608497	Eh
Nuclear Repulsion	1973.28429069	Eh
Electronic Energy	-3044.80037566	Eh
One Electron Energy	-5378.60528099	Eh
Two Electron Energy	2333.80490533	Eh
Potential Energy	-2138.45537292	Eh
Kinetic Energy	1066.93928795	Eh
Virial Ratio	2.00428965
Dispersion correction	-0.022635220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.46356	33.15861	-0.30494
y	-8.26685	7.73532	-0.53153
z	0.36581	-1.16172	-0.79591
μ [Debye]			2.55319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51608497	Eh
Final Single Point Energy	-1071.53872019
Nuclear Repulsion	1973.28429069	Eh
Dispersion correction	-0.022635220	Eh

Report data

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