Imiprothrin_RR_CONF200_water

Title:	Imiprothrin_RR_CONF200_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418525
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_CONF200_water
O	0.035334	0.690257	1.144179
O	0.186383	2.227793	-0.468157
O	3.192674	2.549585	-0.060201
O	2.029751	-1.699763	1.114949
N	2.366406	0.562134	0.766830
N	3.654862	-0.893951	-0.302933
C	-2.139047	-0.561164	-0.643958
C	-2.775046	0.189344	0.485668
C	-1.751280	0.886976	-0.391859
C	-2.923940	-0.809348	-1.909518
C	-1.194251	-1.691315	-0.313671
C	-4.172476	0.666430	0.435257
C	-0.430627	1.337700	0.071163
C	-5.116583	0.466375	1.360401
C	-6.496087	1.025486	1.178680
C	-4.921288	-0.308910	2.626332
C	1.324004	1.025190	1.634762
C	3.157241	1.344566	-0.040483
C	2.624800	-0.796122	0.569942
C	3.971924	0.394705	-0.872829
C	3.878438	-2.115812	-1.044382
C	2.863175	-2.329255	-2.073939
C	2.008030	-2.486384	-2.903167
H	-2.412502	-0.100878	1.465364
H	-2.162846	1.581733	-1.115844
H	-2.247950	-1.016203	-2.741191
H	-3.573107	-1.678754	-1.787883
H	-3.548847	0.035068	-2.197274
H	-0.790480	-1.634556	0.693538
H	-1.732662	-2.637995	-0.388295
H	-0.360503	-1.734312	-1.018442
H	-4.445882	1.239164	-0.446403
H	-6.758881	1.694039	2.002668
H	-6.595493	1.583261	0.247692
H	-7.245258	0.229662	1.177697
H	-5.618812	-1.149549	2.666918
H	-3.917376	-0.710854	2.747067
H	-5.140364	0.312268	3.498255
H	1.437118	2.097998	1.780857
H	1.397701	0.529970	2.598669
H	3.660346	0.473630	-1.919434
H	5.035823	0.625986	-0.811212
H	3.896049	-2.959857	-0.355010
H	4.869955	-2.066326	-1.494620
H	1.251917	-2.634913	-3.641448

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	1.418986
O1	C13	1.337036
O2	C13	1.209890
O3	C18	1.205701
O4	C19	1.211480
N5	C17	1.433293
N5	C18	1.374545
N5	C19	1.396564
N6	C20	1.444280
N6	C19	1.353702
N6	C21	1.446609
C7	C8	1.497936
C7	C10	1.509733
C7	C11	1.509626
C7	C9	1.520206
C8	C12	1.477485
C8	C9	1.518170
C8	H24	1.084192
C9	H25	1.084541
C9	C13	1.470260
C10	H26	1.091527
C10	H28	1.089197
C10	H27	1.091824
C11	H29	1.086611
C11	H30	1.091631
C11	H31	1.092560
C12	H32	1.086324
C12	C14	1.336881
C14	C15	1.499553
C14	C16	1.497260
C15	H35	1.092975
C15	H33	1.093151
C15	H34	1.089832
C16	H37	1.088106
C16	H36	1.093097
C16	H38	1.092752
C17	H40	1.086182
C17	H39	1.088603
C18	C20	1.502912
C20	H41	1.094848
C20	H42	1.090490
C21	C22	1.461610
C21	H44	1.090078
C21	H43	1.089934
C22	C23	1.201491
C23	H45	1.067158

Solvation input


CPCM Dielectric	-0.05512677Eh
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	-1071.53932712	Eh
Nuclear Repulsion	1988.13470611	Eh
Electronic Energy	-3059.67403322	Eh
One Electron Energy	-5409.10256134	Eh
Two Electron Energy	2349.42852812	Eh
Potential Energy	-2138.40672092	Eh
Kinetic Energy	1066.86739380	Eh
Virial Ratio	2.00437911
Dispersion correction	-0.022993665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.13309	32.37144	0.23835
y	-7.53845	5.95133	-1.58712
z	0.07442	-0.40707	-0.33265
μ [Debye]			4.16609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53932712	Eh
Final Single Point Energy	-1071.56232078
CPCM Dielectric	-0.05512677	Eh
Nuclear Repulsion	1988.13470611	Eh
Dispersion correction	-0.022993665	Eh

Report data

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