Imiprothrin_RS_CONF140_gas

Title:	Imiprothrin_RS_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460726
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RS_CONF140_gas
O	0.909715	1.269306	-0.497828
O	2.261490	2.604577	-1.662846
O	-0.955424	1.750759	2.224894
O	-2.128103	0.976670	-2.111778
N	-1.295725	1.619243	-0.047744
N	-3.128380	0.384936	-0.122259
C	3.491202	-0.173629	0.284926
C	2.760844	-0.987153	-0.738129
C	3.065115	0.471212	-1.024382
C	4.977314	-0.410326	0.423365
C	2.839557	0.221691	1.588697
C	1.379231	-1.511955	-0.580504
C	2.065416	1.558040	-1.105756
C	0.993190	-2.410502	0.325186
C	-0.425013	-2.893246	0.370827
C	1.903079	-3.010642	1.352773
C	-0.106298	2.254716	-0.508597
C	-1.581317	1.373375	1.275375
C	-2.191603	0.974176	-0.912083
C	-2.845960	0.536398	1.277346
C	-4.215646	-0.400851	-0.639333
C	-4.145890	-1.798311	-0.220814
C	-4.091181	-2.938914	0.145667
H	3.401382	-1.647475	-1.320355
H	3.872284	0.656885	-1.723286
H	5.172435	-1.224244	1.125243
H	5.441016	-0.676435	-0.527271
H	5.482360	0.480274	0.800977
H	1.754678	0.231003	1.553114
H	3.134782	-0.478957	2.371400
H	3.177298	1.211845	1.900385
H	0.645647	-1.173279	-1.304113
H	-0.481093	-3.976359	0.233916
H	-0.879602	-2.680737	1.342878
H	-1.045193	-2.428856	-0.394623
H	1.581289	-2.746907	2.363541
H	1.876632	-4.101730	1.293921
H	2.938866	-2.698741	1.237655
H	0.147119	3.076199	0.161914
H	-0.274328	2.642866	-1.512351
H	-2.663139	-0.421743	1.773265
H	-3.645160	1.051339	1.818808
H	-4.187699	-0.333353	-1.727917
H	-5.172467	0.023504	-0.318679
H	-4.037235	-3.955040	0.455900

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	1.337381
O1	C17	1.415426
O2	C13	1.201680
O3	C18	1.198227
O4	C19	1.201377
N5	C17	1.425113
N5	C19	1.402067
N5	C18	1.375739
N6	C19	1.359624
N6	C20	1.435826
N6	C21	1.437697
C7	C10	1.511198
C7	C11	1.510211
C7	C9	1.520414
C7	C8	1.497293
C8	H24	1.088715
C8	C12	1.486310
C8	C9	1.517020
C9	H25	1.083726
C9	C13	1.478924
C10	H28	1.091252
C10	H26	1.092322
C10	H27	1.090661
C11	H31	1.091615
C11	H29	1.085502
C11	H30	1.091187
C12	H32	1.084646
C12	C14	1.332925
C14	C16	1.497999
C14	C15	1.498808
C15	H34	1.093935
C15	H33	1.093171
C15	H35	1.089126
C16	H38	1.087837
C16	H36	1.093049
C16	H37	1.092994
C17	H39	1.090247
C17	H40	1.089228
C18	C20	1.516528
C20	H42	1.094105
C20	H41	1.094255
C21	H43	1.091033
C21	H44	1.094716
C21	C22	1.460451
C22	C23	1.199282
C23	H45	1.063798

Total SCF energy

	Value	Units
Total Energy	-1071.51234908	Eh
Nuclear Repulsion	2046.80745965	Eh
Electronic Energy	-3118.31980873	Eh
One Electron Energy	-5525.31730737	Eh
Two Electron Energy	2406.99749864	Eh
Potential Energy	-2138.45784940	Eh
Kinetic Energy	1066.94550032	Eh
Virial Ratio	2.00428030
Dispersion correction	-0.026007448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.06246	-16.09418	-1.03173
y	-18.16962	16.85528	-1.31435
z	9.60834	-8.68660	0.92174
μ [Debye]			4.85048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51234908	Eh
Final Single Point Energy	-1071.53835653
Nuclear Repulsion	2046.80745965	Eh
Dispersion correction	-0.026007448	Eh

Report data

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