Imiprothrin_RR_CONF321_water

Title:	Imiprothrin_RR_CONF321_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460685
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_RR_CONF321_water
O	0.167848	1.172053	0.775438
O	-0.506864	2.761797	2.181492
O	2.391781	1.799512	-1.616270
O	2.516331	-1.157144	1.843983
N	2.341257	0.591465	0.336438
N	3.554897	-1.171152	-0.214673
C	-2.591204	1.871904	-0.552300
C	-2.538176	0.480451	0.008115
C	-2.141869	1.651571	0.883332
C	-3.922675	2.561794	-0.724746
C	-1.593610	2.250888	-1.618779
C	-3.755103	-0.280346	0.358378
C	-0.770057	1.924281	1.346200
C	-4.029426	-1.542795	0.014416
C	-5.301747	-2.198110	0.460713
C	-3.136705	-2.417826	-0.811818
C	1.522385	1.454694	1.117173
C	2.682431	0.821097	-0.971874
C	2.781610	-0.665214	0.769624
C	3.468846	-0.378603	-1.418510
C	3.961906	-2.556248	-0.240769
C	2.951783	-3.428237	-0.836497
C	2.122791	-4.133449	-1.344797
H	-1.710875	-0.110944	-0.367383
H	-2.873624	1.958919	1.622824
H	-4.393429	2.253418	-1.660261
H	-4.619229	2.348266	0.084455
H	-3.787795	3.644171	-0.764495
H	-2.032501	2.077923	-2.603253
H	-1.337159	3.310322	-1.557797
H	-0.670253	1.676776	-1.574390
H	-4.487818	0.246523	0.963086
H	-5.095280	-3.112991	1.022480
H	-5.903253	-1.544586	1.092053
H	-5.910772	-2.495224	-0.396899
H	-2.719765	-3.226305	-0.205134
H	-3.708472	-2.897134	-1.609893
H	-2.306084	-1.888312	-1.274613
H	1.771541	2.490652	0.890317
H	1.705593	1.265427	2.173530
H	2.929493	-0.895407	-2.218103
H	4.450129	-0.087531	-1.796735
H	4.185628	-2.880669	0.775273
H	4.894443	-2.632492	-0.801025
H	1.384567	-4.764649	-1.787138

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	1.425286
O1	C13	1.330895
O2	C13	1.211782
O3	C18	1.207071
O4	C19	1.211039
N5	C18	1.371427
N5	C17	1.423117
N5	C19	1.400287
N6	C21	1.443893
N6	C19	1.350106
N6	C20	1.443871
C7	C8	1.501006
C7	C9	1.520358
C7	C11	1.508708
C7	C10	1.509470
C8	C9	1.514789
C8	C12	1.477297
C8	H24	1.084054
C9	H25	1.084793
C9	C13	1.473257
C10	H28	1.091473
C10	H26	1.091739
C10	H27	1.088847
C11	H30	1.091735
C11	H29	1.091664
C11	H31	1.088193
C12	H32	1.086340
C12	C14	1.336915
C14	C15	1.499140
C14	C16	1.498430
C15	H33	1.093260
C15	H34	1.089722
C15	H35	1.093017
C16	H36	1.093409
C16	H38	1.088345
C16	H37	1.092510
C17	H39	1.089381
C17	H40	1.088704
C18	C20	1.502402
C20	H42	1.091189
C20	H41	1.094229
C21	H44	1.090562
C21	H43	1.089790
C21	C22	1.461371
C22	C23	1.201216
C23	H45	1.067265

Solvation input


CPCM Dielectric	-0.05187594Eh
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	-1071.54038276	Eh
Nuclear Repulsion	1953.00788845	Eh
Electronic Energy	-3024.54827121	Eh
One Electron Energy	-5338.02271984	Eh
Two Electron Energy	2313.47444864	Eh
Potential Energy	-2138.39774345	Eh
Kinetic Energy	1066.85736070	Eh
Virial Ratio	2.00438955
Dispersion correction	-0.021048038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.37184	29.16566	0.79381
y	-5.18156	3.38469	-1.79687
z	-9.31443	7.23306	-2.08137
μ [Debye]			7.27459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54038276	Eh
Final Single Point Energy	-1071.56143079
CPCM Dielectric	-0.05187594	Eh
Nuclear Repulsion	1953.00788845	Eh
Dispersion correction	-0.021048038	Eh

Report data

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