Imiprothrin_RR_CONF162_gas

Title:	Imiprothrin_RR_CONF162_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411891
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_CONF162_gas
O	-0.146586	-0.336623	-0.786685
O	-1.377655	1.011106	-2.091080
O	2.074902	1.975103	-0.619280
O	2.774410	-2.504877	-1.091988
N	2.139148	-0.276676	-1.080499
N	4.051618	-0.844864	-0.130711
C	-2.375336	1.865655	0.801888
C	-3.445041	1.183926	0.015636
C	-2.090337	0.527029	0.137864
C	-2.442112	1.834968	2.309725
C	-1.753862	3.127699	0.255648
C	-4.638048	0.582349	0.664812
C	-1.205574	0.454310	-1.041093
C	-5.255999	-0.529417	0.264113
C	-6.476982	-1.038542	0.968597
C	-4.803322	-1.346728	-0.907280
C	0.884399	-0.401633	-1.751970
C	2.604995	0.902424	-0.549587
C	2.976706	-1.360430	-0.787509
C	3.914518	0.560236	0.132583
C	5.086486	-1.660555	0.443906
C	5.046845	-1.667088	1.904499
C	5.014583	-1.644474	3.103218
H	-3.625551	1.620013	-0.964211
H	-2.009689	-0.313813	0.817757
H	-3.055202	2.657316	2.684751
H	-2.865415	0.905572	2.690586
H	-1.444826	1.946447	2.738140
H	-1.783894	3.177169	-0.830313
H	-2.290795	3.996871	0.640240
H	-0.710388	3.216914	0.563307
H	-5.050972	1.121190	1.512944
H	-7.333133	-1.078491	0.290577
H	-6.323864	-2.056424	1.335732
H	-6.751879	-0.413321	1.817343
H	-4.544171	-2.362165	-0.596721
H	-5.608234	-1.444078	-1.639938
H	-3.942364	-0.920111	-1.416916
H	0.861591	-1.370857	-2.248247
H	0.778984	0.392364	-2.489605
H	4.731290	1.152410	-0.290061
H	3.854087	0.782417	1.202695
H	6.066506	-1.306773	0.110061
H	4.967359	-2.674405	0.059665
H	4.977498	-1.639054	4.166009

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	1.346014
O1	C17	1.413836
O2	C13	1.200877
O3	C18	1.198539
O4	C19	1.201412
N5	C18	1.374466
N5	C17	1.428595
N5	C19	1.400667
N6	C19	1.361113
N6	C21	1.437529
N6	C20	1.436115
C7	C10	1.509627
C7	C8	1.492386
C7	C11	1.509093
C7	C9	1.521207
C8	C12	1.485460
C8	H24	1.087592
C8	C9	1.510522
C9	H25	1.084331
C9	C13	1.475816
C10	H28	1.091122
C10	H27	1.089962
C10	H26	1.092145
C11	H30	1.091635
C11	H29	1.087502
C11	H31	1.091536
C12	H32	1.086363
C12	C14	1.333584
C14	C15	1.498768
C14	C16	1.498358
C15	H34	1.092848
C15	H35	1.089422
C15	H33	1.092841
C16	H36	1.093032
C16	H37	1.092771
C16	H38	1.087649
C17	H39	1.089131
C17	H40	1.088875
C18	C20	1.515684
C20	H41	1.093807
C20	H42	1.094603
C21	H44	1.090745
C21	C22	1.461145
C21	H43	1.094099
C22	C23	1.199366
C23	H45	1.063452

Total SCF energy

	Value	Units
Total Energy	-1071.51871752	Eh
Nuclear Repulsion	1921.70250116	Eh
Electronic Energy	-2993.22121868	Eh
One Electron Energy	-5275.49992655	Eh
Two Electron Energy	2282.27870787	Eh
Potential Energy	-2138.46061836	Eh
Kinetic Energy	1066.94190084	Eh
Virial Ratio	2.00428966
Dispersion correction	-0.020979196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.15963	30.06562	0.90598
y	4.48409	-4.64626	-0.16217
z	10.00470	-8.96542	1.03928
μ [Debye]			3.52863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51871752	Eh
Final Single Point Energy	-1071.53969672
Nuclear Repulsion	1921.70250116	Eh
Dispersion correction	-0.020979196	Eh

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