Imiprothrin_RR_CONF177_water

Title:	Imiprothrin_RR_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418529
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_CONF177_water
O	0.406750	1.904160	0.835842
O	0.008005	0.968425	-1.156008
O	2.137146	0.134673	2.700222
O	3.019439	0.674229	-1.739168
N	2.448610	0.744986	0.510664
N	3.603481	-0.979760	-0.254816
C	-2.965203	1.738791	-0.540679
C	-2.759547	0.313428	-0.136238
C	-1.798177	1.381987	0.365465
C	-4.064775	2.549575	0.102999
C	-2.735890	2.114740	-1.984053
C	-3.619130	-0.372538	0.847328
C	-0.404793	1.380564	-0.098320
C	-4.102247	-1.615997	0.755958
C	-4.963342	-2.181168	1.845527
C	-3.865631	-2.547233	-0.393116
C	1.788917	2.017599	0.547403
C	2.548944	-0.094463	1.588317
C	3.023658	0.181442	-0.633442
C	3.249189	-1.331445	1.099292
C	3.992990	-1.972657	-1.229371
C	2.848457	-2.660406	-1.822953
C	1.900550	-3.210996	-2.314205
H	-2.347854	-0.309781	-0.922757
H	-1.924342	1.677710	1.400719
H	-4.170871	2.356772	1.169525
H	-3.869215	3.616146	-0.019644
H	-5.023021	2.333148	-0.373048
H	-2.348506	3.131807	-2.068392
H	-2.051441	1.447100	-2.501239
H	-3.687032	2.081665	-2.518359
H	-3.872746	0.198608	1.735556
H	-4.521860	-3.091045	2.259907
H	-5.110496	-1.475857	2.662824
H	-5.946679	-2.463779	1.461628
H	-3.198119	-2.150034	-1.154752
H	-3.444770	-3.491960	-0.040991
H	-4.811224	-2.796384	-0.881193
H	1.965579	2.532457	-0.395442
H	2.196429	2.618846	1.355976
H	4.123467	-1.555073	1.712066
H	2.567263	-2.185794	1.143600
H	4.648864	-2.691021	-0.737953
H	4.588279	-1.499419	-2.010288
H	1.058892	-3.704158	-2.746572

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	1.416493
O1	C13	1.343657
O2	C13	1.207876
O3	C18	1.207648
O4	C19	1.210573
N5	C17	1.433907
N5	C19	1.399014
N5	C18	1.369700
N6	C20	1.443196
N6	C21	1.444756
N6	C19	1.352014
C7	C11	1.509056
C7	C8	1.495836
C7	C10	1.510215
C7	C9	1.519985
C8	H24	1.084662
C8	C12	1.475410
C8	C9	1.522418
C9	H25	1.084030
C9	C13	1.468543
C10	H28	1.091649
C10	H27	1.091265
C10	H26	1.088994
C11	H29	1.091606
C11	H30	1.087058
C11	H31	1.091443
C12	H32	1.086038
C12	C14	1.337139
C14	C15	1.499354
C14	C16	1.497851
C15	H33	1.092929
C15	H34	1.089538
C15	H35	1.092794
C16	H37	1.092532
C16	H38	1.092905
C16	H36	1.087855
C17	H40	1.086901
C17	H39	1.088690
C18	C20	1.503201
C20	H41	1.090809
C20	H42	1.094029
C21	H43	1.089821
C21	C22	1.461265
C21	H44	1.090025
C22	C23	1.201252
C23	H45	1.067023

Solvation input


CPCM Dielectric	-0.05712216Eh
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	-1071.54048438	Eh
Nuclear Repulsion	1962.40389618	Eh
Electronic Energy	-3033.94438056	Eh
One Electron Energy	-5358.13627206	Eh
Two Electron Energy	2324.19189150	Eh
Potential Energy	-2138.41407046	Eh
Kinetic Energy	1066.87358608	Eh
Virial Ratio	2.00437437
Dispersion correction	-0.020807478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.57673	32.61475	0.03802
y	-4.92743	3.80553	-1.12190
z	-0.60824	1.42391	0.81567
μ [Debye]			3.52700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54048438	Eh
Final Single Point Energy	-1071.56129186
CPCM Dielectric	-0.05712216	Eh
Nuclear Repulsion	1962.40389618	Eh
Dispersion correction	-0.020807478	Eh

Report data

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