Imiprothrin_RR_CONF114_gas

Title:	Imiprothrin_RR_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418727
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_CONF114_gas
O	0.012002	-0.848991	0.528137
O	-1.552279	-1.653092	-0.866218
O	1.420080	0.150920	-2.207025
O	3.443335	-1.462235	1.544369
N	2.164550	-0.899731	-0.302530
N	4.082187	0.153262	0.030998
C	-2.614291	1.300140	-0.396510
C	-3.516152	0.269272	0.219254
C	-2.040160	0.232364	0.519896
C	-2.626865	2.706407	0.151722
C	-2.356975	1.243696	-1.882656
C	-4.477718	0.594479	1.293815
C	-1.212818	-0.860002	-0.032878
C	-5.805199	0.480010	1.220448
C	-6.676236	0.824322	2.391118
C	-6.546151	0.015546	0.003255
C	1.008495	-1.690682	-0.017890
C	2.247939	-0.023175	-1.357804
C	3.270098	-0.808213	0.552351
C	3.593566	0.660645	-1.221643
C	5.427720	0.364935	0.495043
C	6.426844	-0.178864	-0.422510
C	7.231773	-0.616377	-1.196553
H	-3.831590	-0.505253	-0.471739
H	-1.721176	0.589143	1.493700
H	-1.690842	3.216902	-0.081287
H	-3.440144	3.280328	-0.295914
H	-2.761858	2.740077	1.232052
H	-3.080800	1.873448	-2.403358
H	-1.358821	1.615162	-2.122346
H	-2.439980	0.238614	-2.289420
H	-4.054959	0.953382	2.227975
H	-7.389128	1.611514	2.132913
H	-7.267622	-0.038653	2.707582
H	-6.097151	1.164304	3.248852
H	-5.898217	-0.209933	-0.840653
H	-7.134313	-0.879008	0.222759
H	-7.255456	0.779585	-0.324723
H	1.286695	-2.444254	0.716792
H	0.657889	-2.172275	-0.929064
H	4.240634	0.392056	-2.063376
H	3.472983	1.746999	-1.219117
H	5.523279	-0.103822	1.474967
H	5.605664	1.434517	0.636144
H	7.948726	-1.014223	-1.873737

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	1.347235
O1	C17	1.414068
O2	C13	1.199450
O3	C18	1.198681
O4	C19	1.200773
N5	C19	1.400512
N5	C17	1.429366
N5	C18	1.374375
N6	C21	1.438959
N6	C20	1.437114
N6	C19	1.362252
C7	C10	1.509405
C7	C11	1.509314
C7	C8	1.501735
C7	C9	1.519728
C8	H24	1.084832
C8	C12	1.478191
C8	C9	1.506752
C9	H25	1.085051
C9	C13	1.477605
C10	H26	1.091347
C10	H28	1.089252
C10	H27	1.091415
C11	H29	1.091623
C11	H31	1.087445
C11	H30	1.091673
C12	C14	1.334426
C12	H32	1.086366
C14	C16	1.498765
C14	C15	1.499241
C15	H35	1.089328
C15	H33	1.092957
C15	H34	1.092983
C16	H38	1.092904
C16	H37	1.092860
C16	H36	1.087584
C17	H39	1.088588
C17	H40	1.088620
C18	C20	1.515540
C20	H42	1.093029
C20	H41	1.095149
C21	C22	1.461461
C21	H43	1.090466
C21	H44	1.093425
C22	C23	1.199363
C23	H45	1.063429

Total SCF energy

	Value	Units
Total Energy	-1071.51948068	Eh
Nuclear Repulsion	1900.36416243	Eh
Electronic Energy	-2971.88364310	Eh
One Electron Energy	-5232.77393107	Eh
Two Electron Energy	2260.89028796	Eh
Potential Energy	-2138.46216474	Eh
Kinetic Energy	1066.94268407	Eh
Virial Ratio	2.00428964
Dispersion correction	-0.020504194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.30831	35.08923	0.78091
y	13.51200	-12.36979	1.14221
z	2.05260	-2.01896	0.03363
μ [Debye]			3.51798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51948068	Eh
Final Single Point Energy	-1071.53998487
Nuclear Repulsion	1900.36416243	Eh
Dispersion correction	-0.020504194	Eh

Report data

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