Imiprothrin_RR_CONF143_gas

Title:	Imiprothrin_RR_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411898
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_CONF143_gas
O	0.417608	0.959423	0.767402
O	-0.561415	-0.230005	2.396334
O	3.639318	2.442631	-0.004322
O	1.841652	-1.734699	-0.337324
N	2.562757	0.411619	0.139410
N	3.347165	-0.600375	-1.666270
C	-2.703829	-0.476911	0.069551
C	-3.215322	0.341188	1.217209
C	-1.878913	0.677719	0.618385
C	-3.296127	-0.259531	-1.301244
C	-2.271956	-1.901708	0.317616
C	-4.347584	1.293486	1.077650
C	-0.643316	0.403470	1.380052
C	-5.632742	0.941045	1.030104
C	-6.722558	1.963121	0.918177
C	-6.095731	-0.482312	1.094501
C	1.706078	0.644271	1.257921
C	3.424119	1.334109	-0.405725
C	2.510724	-0.773780	-0.604625
C	4.055432	0.648339	-1.601396
C	3.739786	-1.683195	-2.528184
C	5.089956	-2.165052	-2.242884
C	6.205908	-2.536030	-2.006951
H	-3.143434	-0.152698	2.183358
H	-1.827177	1.547255	-0.028816
H	-2.588090	-0.561616	-2.074975
H	-4.200245	-0.858904	-1.425996
H	-3.568482	0.779887	-1.478738
H	-3.107309	-2.577062	0.120349
H	-1.453084	-2.185363	-0.346334
H	-1.943454	-2.073080	1.339997
H	-4.098260	2.350014	1.035530
H	-7.335381	1.786719	0.030571
H	-7.397401	1.913854	1.776530
H	-6.329549	2.977412	0.859628
H	-6.734268	-0.641281	1.967353
H	-6.700735	-0.733981	0.219898
H	-5.273654	-1.193172	1.150337
H	2.104843	1.487443	1.820921
H	1.677986	-0.240503	1.891577
H	3.926936	1.255126	-2.501377
H	5.129173	0.512955	-1.433167
H	3.679548	-1.363611	-3.572227
H	3.018697	-2.491769	-2.401569
H	7.189314	-2.879726	-1.792449

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	1.414243
O1	C13	1.345356
O2	C13	1.200345
O3	C18	1.198439
O4	C19	1.201030
N5	C17	1.427968
N5	C18	1.374811
N5	C19	1.400524
N6	C19	1.362642
N6	C21	1.438592
N6	C20	1.437059
C7	C10	1.509023
C7	C11	1.509337
C7	C9	1.521472
C7	C8	1.499343
C8	H24	1.087444
C8	C12	1.486057
C8	C9	1.502609
C9	H25	1.085191
C9	C13	1.477176
C10	H27	1.091898
C10	H26	1.091435
C10	H28	1.089069
C11	H31	1.087449
C11	H29	1.092168
C11	H30	1.091715
C12	C14	1.333457
C12	H32	1.086365
C14	C15	1.498288
C14	C16	1.498149
C15	H35	1.089344
C15	H33	1.092938
C15	H34	1.092982
C16	H37	1.092839
C16	H38	1.088233
C16	H36	1.093102
C17	H39	1.089459
C17	H40	1.088639
C18	C20	1.516069
C20	H41	1.093008
C20	H42	1.095239
C21	C22	1.461691
C21	H43	1.093521
C21	H44	1.090776
C22	C23	1.199432
C23	H45	1.063591

Total SCF energy

	Value	Units
Total Energy	-1071.51882978	Eh
Nuclear Repulsion	1911.18450902	Eh
Electronic Energy	-2982.70333880	Eh
One Electron Energy	-5254.40390948	Eh
Two Electron Energy	2271.70057068	Eh
Potential Energy	-2138.46043890	Eh
Kinetic Energy	1066.94160912	Eh
Virial Ratio	2.00429004
Dispersion correction	-0.021313297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.96432	37.20496	0.24064
y	-2.63258	2.45726	-0.17532
z	-2.49737	1.05696	-1.44041
μ [Debye]			3.73862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51882978	Eh
Final Single Point Energy	-1071.54014308
Nuclear Repulsion	1911.18450902	Eh
Dispersion correction	-0.021313297	Eh

Report data

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