Imiprothrin_RS_CONF117_gas

Title:	Imiprothrin_RS_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418463
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_RS_CONF117_gas
O	0.249371	1.011727	-0.337585
O	1.905045	1.432578	1.104450
O	-1.946678	-0.040346	1.996724
O	-2.541445	2.514618	-1.730927
N	-1.940678	1.423334	0.221989
N	-3.935044	1.032358	-0.647035
C	3.689046	-0.265908	-0.787375
C	3.007219	-1.316433	0.033873
C	2.184689	-0.210147	-0.631855
C	4.168044	-0.679852	-2.159825
C	4.596239	0.748464	-0.135955
C	3.143657	-1.420641	1.498301
C	1.484148	0.822032	0.158095
C	3.386302	-2.540426	2.185003
C	3.469218	-2.510334	3.682689
C	3.594185	-3.898558	1.585259
C	-0.607545	1.913623	0.339737
C	-2.473476	0.454960	1.042126
C	-2.791201	1.743431	-0.844589
C	-3.851529	0.156698	0.488522
C	-5.006732	0.984584	-1.604580
C	-5.151032	-0.339685	-2.205341
C	-5.273810	-1.440074	-2.666613
H	2.878963	-2.265799	-0.474189
H	1.617394	-0.534816	-1.496222
H	4.226604	0.181011	-2.828381
H	5.163356	-1.124035	-2.100723
H	3.505688	-1.413049	-2.622395
H	4.645529	1.657788	-0.737283
H	4.292437	1.033292	0.865634
H	5.605447	0.337643	-0.075058
H	3.025444	-0.506044	2.065712
H	4.445271	-2.855315	4.033701
H	3.301218	-1.511202	4.082146
H	2.725122	-3.176296	4.127581
H	2.853742	-4.606798	1.965568
H	3.541204	-3.916234	0.499093
H	4.572987	-4.293442	1.868684
H	-0.344709	1.991418	1.393565
H	-0.552661	2.896874	-0.126240
H	-3.928650	-0.898967	0.210990
H	-4.617454	0.365524	1.241330
H	-4.802555	1.729174	-2.375239
H	-5.949492	1.269883	-1.127810
H	-5.383970	-2.408413	-3.092901

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	1.416505
O1	C13	1.344008
O2	C13	1.202293
O3	C18	1.197540
O4	C19	1.201126
N5	C17	1.425304
N5	C19	1.401228
N5	C18	1.376316
N6	C19	1.361260
N6	C21	1.437946
N6	C20	1.436400
C7	C9	1.513402
C7	C11	1.508740
C7	C10	1.511426
C7	C8	1.497645
C8	C9	1.530888
C8	C12	1.474457
C8	H24	1.084377
C9	C13	1.476541
C9	H25	1.083681
C10	H28	1.090992
C10	H26	1.091550
C10	H27	1.091530
C11	H30	1.084713
C11	H31	1.091322
C11	H29	1.091281
C12	C14	1.335797
C12	H32	1.082782
C14	C15	1.500281
C14	C16	1.499143
C15	H33	1.093115
C15	H34	1.089061
C15	H35	1.093212
C16	H36	1.092929
C16	H37	1.087601
C16	H38	1.092848
C17	H40	1.089463
C17	H39	1.088893
C18	C20	1.514750
C20	H42	1.094061
C20	H41	1.094258
C21	C22	1.461309
C21	H43	1.090879
C21	H44	1.094304
C22	C23	1.199459
C23	H45	1.063737

Total SCF energy

	Value	Units
Total Energy	-1071.51720534	Eh
Nuclear Repulsion	1909.55485251	Eh
Electronic Energy	-2981.07205784	Eh
One Electron Energy	-5251.25070048	Eh
Two Electron Energy	2270.17864264	Eh
Potential Energy	-2138.45148061	Eh
Kinetic Energy	1066.93427528	Eh
Virial Ratio	2.00429542
Dispersion correction	-0.019781544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.69757	-29.68058	-0.98301
y	-16.92590	16.06055	-0.86535
z	3.96578	-4.47742	-0.51164
μ [Debye]			3.57384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51720534	Eh
Final Single Point Energy	-1071.53698688
Nuclear Repulsion	1909.55485251	Eh
Dispersion correction	-0.019781544	Eh

Report data

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