Imiprothrin_RR_CONF264_gas

Title:	Imiprothrin_RR_CONF264_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411867
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_CONF264_gas
O	0.150248	0.381935	-0.154138
O	-1.010592	2.112259	-0.952538
O	1.899500	-1.507564	-2.390967
O	3.249230	0.790686	1.308578
N	2.336993	-0.097134	-0.625812
N	3.924961	-1.226520	0.422515
C	-3.041646	1.267824	1.297217
C	-3.511628	0.749261	-0.028328
C	-2.095423	0.470063	0.417367
C	-3.511789	0.574455	2.553192
C	-2.860635	2.755391	1.472044
C	-4.463104	-0.379613	-0.150186
C	-0.970772	1.099578	-0.304415
C	-5.734345	-0.288964	-0.543666
C	-6.598819	-1.508139	-0.658567
C	-6.406154	1.001093	-0.903830
C	1.304671	0.862888	-0.825100
C	2.513402	-1.218475	-1.404103
C	3.193951	-0.079208	0.482886
C	3.647042	-1.992175	-0.760988
C	5.058702	-1.471594	1.273527
C	6.329450	-1.341481	0.564113
C	7.361740	-1.249553	-0.039507
H	-3.579281	1.507535	-0.802432
H	-1.890963	-0.536910	0.765157
H	-2.817492	0.755978	3.375271
H	-4.490554	0.954200	2.851504
H	-3.606933	-0.503540	2.429522
H	-2.096021	2.970410	2.221196
H	-2.577559	3.260009	0.551825
H	-3.795481	3.197261	1.822223
H	-4.078063	-1.365281	0.095106
H	-7.476320	-1.430828	-0.011632
H	-6.973914	-1.628823	-1.677992
H	-6.063033	-2.417961	-0.390699
H	-5.777153	1.873374	-0.739933
H	-6.714616	1.000233	-1.952319
H	-7.315762	1.136426	-0.313935
H	1.117985	0.970037	-1.893414
H	1.623164	1.820445	-0.414021
H	3.331510	-3.015116	-0.538397
H	4.504955	-2.041920	-1.439486
H	4.985906	-2.472729	1.707858
H	5.016098	-0.763280	2.101967
H	8.279990	-1.153478	-0.567514

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	1.339508
O1	C17	1.419225
O2	C13	1.202985
O3	C18	1.197643
O4	C19	1.200641
N5	C17	1.423744
N5	C19	1.401396
N5	C18	1.376322
N6	C21	1.438628
N6	C20	1.436714
N6	C19	1.361743
C7	C9	1.518518
C7	C11	1.508703
C7	C8	1.498953
C7	C10	1.509725
C8	C9	1.510706
C8	C12	1.481389
C8	H24	1.085723
C9	C13	1.477193
C9	H25	1.084784
C10	H27	1.091411
C10	H28	1.089229
C10	H26	1.091244
C11	H30	1.087002
C11	H29	1.091832
C11	H31	1.091701
C12	C14	1.333828
C12	H32	1.086262
C14	C15	1.498968
C14	C16	1.498430
C15	H35	1.089310
C15	H34	1.092926
C15	H33	1.092936
C16	H36	1.087832
C16	H38	1.092556
C16	H37	1.092922
C17	H40	1.089651
C17	H39	1.089783
C18	C20	1.515701
C20	H41	1.093396
C20	H42	1.094920
C21	H44	1.090796
C21	C22	1.461163
C21	H43	1.093716
C22	C23	1.199346
C23	H45	1.063581

Total SCF energy

	Value	Units
Total Energy	-1071.52067097	Eh
Nuclear Repulsion	1874.50863969	Eh
Electronic Energy	-2946.02931066	Eh
One Electron Energy	-5180.91441220	Eh
Two Electron Energy	2234.88510153	Eh
Potential Energy	-2138.45895685	Eh
Kinetic Energy	1066.93828587	Eh
Virial Ratio	2.00429489
Dispersion correction	-0.019719117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.67297	38.05552	0.38255
y	1.80674	-2.93594	-1.12920
z	6.78746	-6.19996	0.58749
μ [Debye]			3.37838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.52067097	Eh
Final Single Point Energy	-1071.54039009
Nuclear Repulsion	1874.50863969	Eh
Dispersion correction	-0.019719117	Eh

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