Imiprothrin_RS_CONF7_gas

Title:	Imiprothrin_RS_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418437
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_RS_CONF7_gas
O	0.816985	1.885044	-1.068939
O	1.177678	1.245588	1.042461
O	-1.635383	2.352533	1.949725
O	-1.585008	0.192021	-2.065519
N	-1.346687	1.509432	-0.178212
N	-2.440285	-0.406604	-0.010147
C	3.922303	0.193788	0.113824
C	2.966524	-0.854823	-0.347371
C	2.715600	0.621678	-0.689546
C	5.233992	0.280473	-0.634058
C	4.070556	0.534029	1.577091
C	2.062845	-1.593180	0.561852
C	1.528139	1.271028	-0.105666
C	1.114083	-2.444755	0.166607
C	0.254468	-3.157833	1.165920
C	0.795804	-2.743690	-1.266793
C	-0.420978	2.462977	-0.710906
C	-1.791871	1.497516	1.128233
C	-1.778263	0.391312	-0.895844
C	-2.562212	0.202616	1.285866
C	-3.227782	-1.535772	-0.424256
C	-4.663493	-1.262713	-0.390992
C	-5.837660	-1.023703	-0.335812
H	3.296088	-1.423182	-1.211535
H	2.900159	0.893227	-1.722322
H	5.963953	-0.409318	-0.206842
H	5.122957	0.029280	-1.689887
H	5.651654	1.286894	-0.575001
H	4.453972	1.549132	1.690490
H	3.145606	0.475638	2.140439
H	4.794230	-0.143554	2.034242
H	2.187746	-1.430313	1.625904
H	-0.802126	-2.926256	1.002542
H	0.351882	-4.242342	1.072276
H	0.501731	-2.884649	2.190858
H	1.505582	-2.310690	-1.968257
H	0.762257	-3.821578	-1.443288
H	-0.188168	-2.348014	-1.532732
H	-0.301992	3.250451	0.034451
H	-0.805621	2.885568	-1.636026
H	-2.115807	-0.403274	2.079189
H	-3.602403	0.410378	1.554457
H	-3.007373	-2.395020	0.216025
H	-2.921882	-1.808266	-1.435331
H	-6.879730	-0.813955	-0.301924

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	1.345604
O1	C17	1.412355
O2	C13	1.200694
O3	C18	1.195990
O4	C19	1.202166
N5	C17	1.431764
N5	C19	1.396942
N5	C18	1.380264
N6	C21	1.437588
N6	C19	1.363599
N6	C20	1.437242
C7	C11	1.509600
C7	C10	1.512405
C7	C9	1.511498
C7	C8	1.491911
C8	C12	1.479356
C8	H24	1.085552
C8	C9	1.536262
C9	C13	1.473986
C9	H25	1.083710
C10	H28	1.091244
C10	H27	1.090964
C10	H26	1.091407
C11	H29	1.091009
C11	H30	1.084575
C11	H31	1.091700
C12	H32	1.083666
C12	C14	1.334746
C14	C16	1.498432
C14	C15	1.498681
C15	H35	1.089159
C15	H33	1.093943
C15	H34	1.092895
C16	H36	1.087808
C16	H37	1.092757
C16	H38	1.093382
C17	H39	1.090793
C17	H40	1.087373
C18	C20	1.514939
C20	H41	1.093500
C20	H42	1.094214
C21	H44	1.090917
C21	C22	1.461825
C21	H43	1.094005
C22	C23	1.199516
C23	H45	1.063510

Total SCF energy

	Value	Units
Total Energy	-1071.51316775	Eh
Nuclear Repulsion	2059.11068808	Eh
Electronic Energy	-3130.62385583	Eh
One Electron Energy	-5550.33528488	Eh
Two Electron Energy	2419.71142904	Eh
Potential Energy	-2138.45534829	Eh
Kinetic Energy	1066.94218054	Eh
Virial Ratio	2.00428419
Dispersion correction	-0.025214959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.72664	-18.85384	-0.12719
y	-15.69384	14.81928	-0.87456
z	1.83515	-2.01691	-0.18175
μ [Debye]			2.29335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51316775	Eh
Final Single Point Energy	-1071.53838271
Nuclear Repulsion	2059.11068808	Eh
Dispersion correction	-0.025214959	Eh

Report data

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