Imiprothrin_RR_CONF261_water

Title:	Imiprothrin_RR_CONF261_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418514
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_CONF261_water
O	0.167691	0.612111	-0.300669
O	-1.301922	1.116742	-1.900789
O	3.164110	2.101069	0.179060
O	2.062244	-2.184246	-0.907684
N	2.373215	0.089308	-0.600759
N	3.672098	-1.325121	0.498565
C	-2.994883	2.092373	0.581273
C	-3.504703	0.765081	0.111796
C	-2.020434	0.942102	0.382668
C	-3.219542	2.519964	2.011295
C	-3.018931	3.251020	-0.384323
C	-4.273149	-0.152215	0.976316
C	-1.061795	0.911604	-0.732364
C	-5.377160	-0.828276	0.640406
C	-6.035718	-1.751370	1.621498
C	-6.051961	-0.759717	-0.695424
C	1.203498	0.539590	-1.276768
C	3.220352	0.897637	0.114929
C	2.653606	-1.265463	-0.385229
C	4.216317	-0.016489	0.772273
C	4.437021	-2.530700	0.711592
C	5.497344	-2.709044	-0.278042
C	6.373421	-2.840599	-1.089299
H	-3.759128	0.742144	-0.942432
H	-1.649335	0.502502	1.301764
H	-2.498568	3.288644	2.294693
H	-4.218231	2.945655	2.126482
H	-3.122061	1.701064	2.722342
H	-2.185967	3.932137	-0.199891
H	-2.982005	2.945148	-1.427277
H	-3.941440	3.817522	-0.245160
H	-3.884304	-0.294357	1.980568
H	-5.495538	-1.803707	2.566531
H	-7.059807	-1.433395	1.833395
H	-6.106476	-2.764371	1.216718
H	-7.115089	-0.537828	-0.573701
H	-5.634124	-0.009096	-1.363378
H	-5.997202	-1.726062	-1.204048
H	0.952359	-0.164229	-2.068519
H	1.393091	1.518385	-1.715538
H	5.205445	0.127203	0.326221
H	4.286920	0.186376	1.841774
H	3.763104	-3.387227	0.696411
H	4.866420	-2.495025	1.713525
H	7.147725	-2.970143	-1.812241

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	1.425105
O1	C13	1.337046
O2	C13	1.210355
O3	C18	1.206451
O4	C19	1.211128
N5	C18	1.372314
N5	C17	1.424072
N5	C19	1.400170
N6	C20	1.443471
N6	C21	1.443575
N6	C19	1.349806
C7	C9	1.520565
C7	C10	1.509393
C7	C11	1.508448
C7	C8	1.497341
C8	C9	1.519132
C8	H24	1.084737
C8	C12	1.476257
C9	H25	1.084297
C9	C13	1.470787
C10	H28	1.088893
C10	H27	1.091724
C10	H26	1.091323
C11	H29	1.091680
C11	H30	1.087508
C11	H31	1.091473
C12	H32	1.086244
C12	C14	1.337436
C14	C16	1.498165
C14	C15	1.499447
C15	H33	1.089780
C15	H34	1.093054
C15	H35	1.093172
C16	H38	1.093398
C16	H36	1.092837
C16	H37	1.088201
C17	H40	1.089268
C17	H39	1.088716
C18	C20	1.503221
C20	H42	1.090858
C20	H41	1.094525
C21	C22	1.461324
C21	H44	1.090654
C21	H43	1.089969
C22	C23	1.201231
C23	H45	1.067227

Solvation input


CPCM Dielectric	-0.05003257Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.54209231	Eh
Nuclear Repulsion	1881.42357736	Eh
Electronic Energy	-2952.96566967	Eh
One Electron Energy	-5195.20606454	Eh
Two Electron Energy	2242.24039487	Eh
Potential Energy	-2138.40006498	Eh
Kinetic Energy	1066.85797267	Eh
Virial Ratio	2.00439057
Dispersion correction	-0.019484726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.08277	36.15421	1.07143
y	3.75729	-4.27506	-0.51777
z	8.60317	-6.72044	1.88273
μ [Debye]			5.66128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54209231	Eh
Final Single Point Energy	-1071.56157703
CPCM Dielectric	-0.05003257	Eh
Nuclear Repulsion	1881.42357736	Eh
Dispersion correction	-0.019484726	Eh

Report data

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