Imiprothrin_RR_CONF102_water

Title:	Imiprothrin_RR_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460626
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_CONF102_water
O	0.187369	1.034393	1.613098
O	-0.115003	-1.005615	0.744167
O	2.118917	2.612745	-0.106834
O	2.865690	-1.715852	1.109976
N	2.354786	0.530881	0.831753
N	3.624797	-0.474753	-0.673537
C	-2.078337	0.954174	-0.930836
C	-2.791607	-0.176416	-0.261199
C	-1.830694	0.657382	0.543051
C	-2.828138	2.230448	-1.219918
C	-1.003341	0.648940	-1.945231
C	-4.251152	-0.118164	0.018986
C	-0.531694	0.106946	0.962123
C	-4.841142	-0.521441	1.147196
C	-6.326504	-0.433392	1.324073
C	-4.097509	-1.089982	2.316217
C	1.518708	0.719699	1.981541
C	2.538200	1.480657	-0.138813
C	2.940350	-0.689347	0.472602
C	3.333642	0.824113	-1.230898
C	4.098632	-1.562540	-1.496320
C	3.053845	-2.089246	-2.372320
C	2.177297	-2.486125	-3.091656
H	-2.413782	-1.161221	-0.527100
H	-2.254741	1.382726	1.229257
H	-3.346868	2.162369	-2.178282
H	-3.569466	2.461303	-0.455053
H	-2.138400	3.074277	-1.277993
H	-1.438848	0.613159	-2.945529
H	-0.237724	1.428119	-1.948858
H	-0.510335	-0.307445	-1.775032
H	-4.878888	0.264020	-0.781736
H	-6.821184	-0.007990	0.451138
H	-6.758273	-1.419787	1.511149
H	-6.579995	0.182378	2.190732
H	-3.027105	-1.183101	2.144559
H	-4.246341	-0.473099	3.206190
H	-4.482554	-2.082268	2.564191
H	1.862345	1.575122	2.557369
H	1.572213	-0.169584	2.607698
H	2.726148	0.760446	-2.139049
H	4.237400	1.391169	-1.458704
H	4.487099	-2.354301	-0.855963
H	4.941090	-1.205940	-2.090129
H	1.402816	-2.860937	-3.723137

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	1.342005
O1	C17	1.416773
O2	C13	1.207861
O3	C18	1.207661
O4	C19	1.210592
N5	C17	1.434117
N5	C18	1.370297
N5	C19	1.400297
N6	C21	1.443874
N6	C19	1.352092
N6	C20	1.443078
C7	C9	1.523731
C7	C11	1.509232
C7	C10	1.508193
C7	C8	1.495126
C8	C12	1.487336
C8	H24	1.087794
C8	C9	1.505122
C9	C13	1.471734
C9	H25	1.084813
C10	H28	1.091402
C10	H26	1.091869
C10	H27	1.089899
C11	H29	1.091578
C11	H30	1.092384
C11	H31	1.089355
C12	C14	1.335507
C12	H32	1.086864
C14	C15	1.498445
C14	C16	1.497611
C15	H35	1.092945
C15	H34	1.092885
C15	H33	1.089812
C16	H37	1.093045
C16	H36	1.088073
C16	H38	1.092878
C17	H40	1.088926
C17	H39	1.086928
C18	C20	1.502141
C20	H41	1.094459
C20	H42	1.090975
C21	H43	1.089885
C21	H44	1.090646
C21	C22	1.461634
C22	C23	1.201372
C23	H45	1.067274

Solvation input


CPCM Dielectric	-0.05391469Eh
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	-1071.53823687	Eh
Nuclear Repulsion	2006.20468637	Eh
Electronic Energy	-3077.74292324	Eh
One Electron Energy	-5445.49197477	Eh
Two Electron Energy	2367.74905153	Eh
Potential Energy	-2138.40503743	Eh
Kinetic Energy	1066.86680056	Eh
Virial Ratio	2.00437865
Dispersion correction	-0.023791565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.53767	29.88918	0.35151
y	2.01184	-1.16609	0.84575
z	-3.75068	2.64719	-1.10349
μ [Debye]			3.64511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53823687	Eh
Final Single Point Energy	-1071.56202844
CPCM Dielectric	-0.05391469	Eh
Nuclear Repulsion	2006.20468637	Eh
Dispersion correction	-0.023791565	Eh

Report data

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