Imiprothrin_RR_CONF13_gas

Title:	Imiprothrin_RR_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411904
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_CONF13_gas
O	0.332982	1.909184	1.073879
O	0.297485	-0.314326	1.348941
O	3.455460	-0.210711	2.154010
O	1.908708	2.009598	-1.516781
N	2.520231	1.143644	0.540236
N	3.266022	0.158854	-1.295712
C	-2.119568	0.238466	-0.686629
C	-2.568669	-0.366703	0.614456
C	-1.672914	0.842625	0.632428
C	-3.095049	1.054632	-1.499138
C	-1.130844	-0.519832	-1.537735
C	-3.958764	-0.251991	1.101088
C	-0.267124	0.708673	1.068448
C	-4.780146	-1.259501	1.402349
C	-6.169493	-0.996758	1.901896
C	-4.424819	-2.709628	1.275760
C	1.711757	1.984445	1.370531
C	3.231023	0.057579	1.010029
C	2.494275	1.194234	-0.855351
C	3.693690	-0.693411	-0.220267
C	3.283692	-0.252862	-2.673752
C	2.461519	-1.437210	-2.916072
C	1.800752	-2.422884	-3.091324
H	-2.056307	-1.287355	0.872704
H	-2.126949	1.798813	0.871707
H	-3.716320	0.401810	-2.114757
H	-3.764079	1.653695	-0.883013
H	-2.560769	1.734773	-2.164227
H	-0.473905	-1.164140	-0.956767
H	-1.663837	-1.152416	-2.250105
H	-0.504370	0.166401	-2.110892
H	-4.339893	0.757441	1.227763
H	-6.386605	0.068509	1.970799
H	-6.916641	-1.449724	1.245197
H	-6.320478	-1.433617	2.892340
H	-4.536316	-3.221915	2.234491
H	-5.101961	-3.208295	0.577664
H	-3.410077	-2.880709	0.924125
H	1.967677	3.030083	1.215959
H	1.916764	1.704707	2.404947
H	4.775913	-0.842168	-0.201028
H	3.211253	-1.676351	-0.249572
H	4.312459	-0.454026	-2.984958
H	2.926959	0.581427	-3.278988
H	1.207125	-3.290461	-3.252450

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	1.342156
O1	C17	1.412334
O2	C13	1.201660
O3	C18	1.196263
O4	C19	1.202163
N5	C18	1.380387
N5	C19	1.396745
N5	C17	1.431770
N6	C19	1.364376
N6	C21	1.438338
N6	C20	1.437302
C7	C8	1.503577
C7	C9	1.518031
C7	C10	1.509258
C7	C11	1.508964
C8	C9	1.505050
C8	C12	1.477272
C8	H24	1.084807
C9	H25	1.085218
C9	C13	1.477938
C10	H28	1.091050
C10	H27	1.089077
C10	H26	1.091394
C11	H31	1.091739
C11	H30	1.091657
C11	H29	1.088221
C12	H32	1.086397
C12	C14	1.334355
C14	C16	1.498383
C14	C15	1.499622
C15	H34	1.093006
C15	H35	1.092987
C15	H33	1.089348
C16	H36	1.092719
C16	H38	1.087482
C16	H37	1.092945
C17	H40	1.091008
C17	H39	1.087541
C18	C20	1.513828
C20	H41	1.092568
C20	H42	1.095343
C21	C22	1.461974
C21	H43	1.093470
C21	H44	1.090691
C22	C23	1.199533
C23	H45	1.063506

Total SCF energy

	Value	Units
Total Energy	-1071.51571194	Eh
Nuclear Repulsion	2000.73088547	Eh
Electronic Energy	-3072.24659740	Eh
One Electron Energy	-5433.72122874	Eh
Two Electron Energy	2361.47463133	Eh
Potential Energy	-2138.45797532	Eh
Kinetic Energy	1066.94226338	Eh
Virial Ratio	2.00428650
Dispersion correction	-0.023502898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.68198	31.58533	-0.09665
y	-9.75630	9.42814	-0.32816
z	-3.52894	2.67459	-0.85434
μ [Debye]			2.33919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51571194	Eh
Final Single Point Energy	-1071.53921483
Nuclear Repulsion	2000.73088547	Eh
Dispersion correction	-0.023502898	Eh

Report data

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