Imiprothrin_RR_CONF314_gas

Title:	Imiprothrin_RR_CONF314_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411861
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_CONF314_gas
O	0.136237	1.035170	0.596250
O	-0.233413	2.899102	1.762320
O	1.805881	0.938464	-2.238690
O	2.787492	-1.031319	1.753481
N	2.176254	0.252530	-0.074542
N	3.087125	-1.734419	-0.420927
C	-2.781575	1.643682	-0.358570
C	-2.644162	0.373332	0.427845
C	-2.103489	1.654824	1.001932
C	-4.130403	2.318703	-0.418825
C	-1.977091	1.822595	-1.622878
C	-3.803170	-0.287268	1.084506
C	-0.662765	1.944368	1.172455
C	-4.724534	-1.012909	0.449797
C	-5.854733	-1.664130	1.187308
C	-4.709553	-1.244268	-1.030988
C	1.526983	1.312048	0.621700
C	2.226651	0.145768	-1.444028
C	2.703975	-0.877528	0.566134
C	2.927322	-1.166260	-1.731086
C	3.881644	-2.906316	-0.164729
C	5.282795	-2.724337	-0.538150
C	6.423590	-2.559433	-0.870171
H	-1.885898	-0.307693	0.051895
H	-2.691324	2.122575	1.784852
H	-4.015063	3.386205	-0.613762
H	-4.733366	1.896464	-1.225413
H	-4.696154	2.203095	0.504198
H	-1.765598	2.878303	-1.802803
H	-1.028001	1.292282	-1.618228
H	-2.550080	1.457039	-2.477778
H	-3.882567	-0.176950	2.162356
H	-6.820142	-1.321625	0.806172
H	-5.836525	-2.749217	1.057952
H	-5.822151	-1.454018	2.255754
H	-5.641223	-0.900224	-1.487057
H	-3.885240	-0.738505	-1.529954
H	-4.632662	-2.311553	-1.254424
H	1.741087	2.258636	0.124984
H	1.903823	1.345776	1.643259
H	2.317735	-1.788920	-2.391045
H	3.885567	-0.981050	-2.228075
H	3.466145	-3.758179	-0.710171
H	3.802517	-3.140866	0.897504
H	7.440245	-2.417204	-1.148424

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	C17	1.418268
O1	C13	1.340544
O2	C13	1.201583
O3	C18	1.198708
O4	C19	1.200175
N5	C19	1.402136
N5	C18	1.374565
N5	C17	1.424389
N6	C19	1.362114
N6	C21	1.438833
N6	C20	1.436961
C7	C8	1.500373
C7	C9	1.520161
C7	C11	1.509198
C7	C10	1.509510
C8	C9	1.504701
C8	H24	1.086323
C8	C12	1.486908
C9	H25	1.085037
C9	C13	1.479392
C10	H26	1.091267
C10	H27	1.091986
C10	H28	1.088766
C11	H29	1.091614
C11	H31	1.092155
C11	H30	1.087210
C12	H32	1.086386
C12	C14	1.333537
C14	C15	1.498453
C14	C16	1.498825
C15	H34	1.092922
C15	H33	1.092972
C15	H35	1.089397
C16	H38	1.093130
C16	H36	1.092874
C16	H37	1.088235
C17	H40	1.089371
C17	H39	1.090228
C18	C20	1.514846
C20	H42	1.095233
C20	H41	1.093091
C21	H43	1.093534
C21	H44	1.090694
C21	C22	1.461432
C22	C23	1.199518
C23	H45	1.063598

Total SCF energy

	Value	Units
Total Energy	-1071.51705204	Eh
Nuclear Repulsion	1931.90569526	Eh
Electronic Energy	-3003.42274730	Eh
One Electron Energy	-5295.50557460	Eh
Two Electron Energy	2292.08282731	Eh
Potential Energy	-2138.45872969	Eh
Kinetic Energy	1066.94167766	Eh
Virial Ratio	2.00428831
Dispersion correction	-0.021878544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.63030	33.64922	0.01892
y	-2.87486	1.36116	-1.51371
z	-6.45141	5.28591	-1.16550
μ [Debye]			4.85614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51705204	Eh
Final Single Point Energy	-1071.53893058
Nuclear Repulsion	1931.90569526	Eh
Dispersion correction	-0.021878544	Eh

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