Imiprothrin_RR_CONF168_octanol

Title:	Imiprothrin_RR_CONF168_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460553
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_CONF168_octanol
O	0.363911	1.336717	0.334287
O	-0.670355	0.796561	2.249230
O	3.624921	2.581552	-0.886724
O	1.999490	-1.233910	0.996803
N	2.619290	0.871458	0.278204
N	3.734696	-0.875067	-0.480457
C	-2.320223	-0.962688	0.202153
C	-3.148774	0.183283	0.703511
C	-1.766166	0.453769	0.148882
C	-2.639301	-1.594554	-1.131023
C	-1.785682	-1.956095	1.204704
C	-4.331637	0.680522	-0.027932
C	-0.671363	0.863676	1.045610
C	-5.539227	0.937678	0.486250
C	-6.656653	1.422220	-0.389289
C	-5.912260	0.770718	1.927689
C	1.600567	1.582380	0.984170
C	3.509991	1.414055	-0.611173
C	2.716144	-0.523331	0.328560
C	4.311078	0.258906	-1.154931
C	4.081279	-2.236911	-0.796857
C	3.691723	-2.603800	-2.156665
C	3.386680	-2.886697	-3.283036
H	-3.207145	0.238288	1.785319
H	-1.715756	0.881584	-0.846710
H	-3.454050	-2.314692	-1.028978
H	-2.931260	-0.869084	-1.889169
H	-1.769726	-2.133179	-1.512848
H	-0.824870	-2.362755	0.882007
H	-1.656776	-1.537997	2.200703
H	-2.481616	-2.792856	1.292917
H	-4.198024	0.842403	-1.093752
H	-6.351888	1.527106	-1.430655
H	-7.506778	0.735201	-0.356109
H	-7.032313	2.391316	-0.049455
H	-6.314347	1.703406	2.331919
H	-6.705168	0.025100	2.032967
H	-5.086898	0.462665	2.566481
H	1.822546	2.646784	0.939175
H	1.578364	1.267203	2.025238
H	4.197264	0.201889	-2.241421
H	5.372675	0.383985	-0.926547
H	3.598187	-2.897926	-0.076488
H	5.158342	-2.375836	-0.676220
H	3.112217	-3.141611	-4.282753

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	1.342215
O1	C17	1.418456
O2	C13	1.205490
O3	C18	1.205067
O4	C19	1.210398
N5	C18	1.370675
N5	C17	1.428844
N5	C19	1.399054
N6	C20	1.439801
N6	C19	1.347470
N6	C21	1.440433
C7	C8	1.500369
C7	C11	1.509205
C7	C10	1.509445
C7	C9	1.521896
C8	H24	1.084777
C8	C9	1.514061
C8	C12	1.476963
C9	H25	1.084790
C9	C13	1.473343
C10	H28	1.091819
C10	H27	1.089189
C10	H26	1.092167
C11	H30	1.087859
C11	H31	1.091913
C11	H29	1.092092
C12	C14	1.337455
C12	H32	1.086292
C14	C16	1.498258
C14	C15	1.499997
C15	H35	1.093506
C15	H33	1.090104
C15	H34	1.093530
C16	H38	1.088198
C16	H36	1.093153
C16	H37	1.093496
C17	H39	1.088235
C17	H40	1.087958
C18	C20	1.507243
C20	H42	1.093066
C20	H41	1.093922
C21	H44	1.092666
C21	C22	1.461314
C21	H43	1.090527
C22	C23	1.200747
C23	H45	1.067588

Solvation input


CPCM Dielectric	-0.04082968Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.54785967	Eh
Nuclear Repulsion	1925.66259025	Eh
Electronic Energy	-2997.21044991	Eh
One Electron Energy	-5284.00350563	Eh
Two Electron Energy	2286.79305572	Eh
Potential Energy	-2138.40546047	Eh
Kinetic Energy	1066.85760080	Eh
Virial Ratio	2.00439633
Dispersion correction	-0.020614785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.00600	34.93036	0.92436
y	-6.50097	5.52751	-0.97347
z	-0.92111	-0.58196	-1.50308
μ [Debye]			5.12241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54785967	Eh
Final Single Point Energy	-1071.56847445
CPCM Dielectric	-0.04082968	Eh
Nuclear Repulsion	1925.66259025	Eh
Dispersion correction	-0.020614785	Eh

Report data

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