Imiprothrin_RR_CONF250_octanol

Title:	Imiprothrin_RR_CONF250_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418600
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_CONF250_octanol
O	0.379009	1.308765	-0.020300
O	-0.980366	1.256402	-1.800569
O	3.846531	1.913264	0.893972
O	1.587559	-1.424367	-1.230347
N	2.513330	0.487889	-0.322299
N	3.442649	-1.460050	0.140321
C	-3.135676	1.859160	0.421670
C	-3.208949	0.425047	0.000155
C	-1.874712	1.004104	0.405701
C	-3.649114	2.235567	1.788988
C	-3.351474	2.936354	-0.611886
C	-3.831063	-0.622309	0.850462
C	-0.821542	1.194943	-0.606520
C	-5.101702	-1.022190	0.755770
C	-5.644429	-2.107972	1.634063
C	-6.080944	-0.435907	-0.213997
C	1.541066	1.399634	-0.831414
C	3.558715	0.810472	0.503185
C	2.432389	-0.891601	-0.547739
C	4.271422	-0.483888	0.799249
C	3.782501	-2.857571	0.066772
C	4.959687	-3.097834	-0.765506
C	5.937757	-3.290352	-1.435120
H	-3.324488	0.284315	-1.071273
H	-1.506118	0.725069	1.387162
H	-3.428924	1.481371	2.544100
H	-3.207537	3.177131	2.121456
H	-4.733104	2.368849	1.763466
H	-2.769404	3.830585	-0.378829
H	-3.096372	2.622564	-1.621711
H	-4.404167	3.226977	-0.620026
H	-3.194641	-1.094012	1.593978
H	-6.018770	-2.944777	1.038021
H	-4.893012	-2.496489	2.321596
H	-6.490839	-1.749742	2.226181
H	-6.954476	-0.043811	0.313663
H	-5.664501	0.373751	-0.811444
H	-6.456186	-1.200342	-0.899889
H	1.324709	1.165052	-1.871497
H	1.940791	2.410242	-0.771016
H	5.287437	-0.454462	0.393963
H	4.336126	-0.652907	1.876743
H	2.926986	-3.407703	-0.326424
H	3.963228	-3.238852	1.074382
H	6.805863	-3.487305	-2.024043

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	1.340870
O1	C17	1.420049
O2	C13	1.206132
O3	C18	1.204866
O4	C19	1.209765
N5	C18	1.370516
N5	C17	1.426806
N5	C19	1.400131
N6	C21	1.440130
N6	C20	1.440119
N6	C19	1.348030
C7	C9	1.523616
C7	C10	1.508264
C7	C8	1.496571
C7	C11	1.508361
C8	C9	1.509955
C8	C12	1.485598
C8	H24	1.086790
C9	H25	1.084891
C9	C13	1.473152
C10	H26	1.089720
C10	H28	1.092451
C10	H27	1.091819
C11	H31	1.092104
C11	H29	1.092140
C11	H30	1.087790
C12	H32	1.086440
C12	C14	1.335438
C14	C16	1.497695
C14	C15	1.498290
C15	H34	1.090080
C15	H35	1.093317
C15	H33	1.093453
C16	H37	1.088997
C16	H36	1.093262
C16	H38	1.093442
C17	H39	1.087939
C17	H40	1.088465
C18	C20	1.506975
C20	H41	1.094262
C20	H42	1.092587
C21	H43	1.090483
C21	H44	1.092390
C21	C22	1.461568
C22	C23	1.200861
C23	H45	1.067347

Solvation input


CPCM Dielectric	-0.04120140Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.54712929	Eh
Nuclear Repulsion	1895.68690223	Eh
Electronic Energy	-2967.23403151	Eh
One Electron Energy	-5223.85725686	Eh
Two Electron Energy	2256.62322535	Eh
Potential Energy	-2138.41226961	Eh
Kinetic Energy	1066.86514032	Eh
Virial Ratio	2.00438855
Dispersion correction	-0.020413614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.88820	37.50179	0.61359
y	0.82901	-1.78415	-0.95514
z	7.85479	-6.30107	1.55371
μ [Debye]			4.89111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54712929	Eh
Final Single Point Energy	-1071.5675429
CPCM Dielectric	-0.0412014	Eh
Nuclear Repulsion	1895.68690223	Eh
Dispersion correction	-0.020413614	Eh

Report data

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