Imiprothrin_RR_CONF101_octanol

Title:	Imiprothrin_RR_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411843
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_CONF101_octanol
O	0.180588	1.125934	1.526038
O	-0.194360	-0.925422	0.718888
O	2.195565	2.579944	-0.241972
O	2.829098	-1.710955	1.163127
N	2.328334	0.519012	0.757608
N	3.603629	-0.569879	-0.677256
C	-2.184109	1.066669	-0.914652
C	-2.871355	-0.070889	-0.229507
C	-1.886491	0.763343	0.546627
C	-2.948226	2.341277	-1.173681
C	-1.142849	0.769531	-1.965921
C	-4.321892	-0.033750	0.095356
C	-0.577571	0.199203	0.925077
C	-4.880955	-0.568299	1.183842
C	-6.361575	-0.514863	1.407463
C	-4.100265	-1.256621	2.260610
C	1.501864	0.778555	1.898935
C	2.580772	1.437530	-0.225762
C	2.914635	-0.722274	0.473904
C	3.405855	0.728058	-1.266905
C	4.215052	-1.666945	-1.382216
C	3.335481	-2.233359	-2.403462
C	2.606730	-2.679557	-3.247667
H	-2.491258	-1.052036	-0.505875
H	-2.286231	1.484567	1.252000
H	-3.502831	2.275552	-2.112364
H	-3.661498	2.571441	-0.381872
H	-2.264004	3.188156	-1.255502
H	-1.610519	0.727788	-2.951844
H	-0.382844	1.553815	-1.996802
H	-0.636356	-0.182810	-1.810894
H	-4.971508	0.436635	-0.638235
H	-6.599312	-0.016046	2.351013
H	-6.881139	0.013057	0.607609
H	-6.784201	-1.520853	1.477113
H	-4.229188	-0.745527	3.218884
H	-4.465156	-2.276751	2.407356
H	-3.033117	-1.313926	2.052484
H	1.876534	1.641966	2.443913
H	1.526281	-0.091914	2.553825
H	2.852963	0.680353	-2.210493
H	4.346904	1.253408	-1.445217
H	4.497332	-2.436937	-0.663528
H	5.140667	-1.318426	-1.844512
H	1.958230	-3.083590	-3.992629

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	1.339698
O1	C17	1.416155
O2	C13	1.205880
O3	C18	1.205718
O4	C19	1.208236
N5	C18	1.369093
N5	C17	1.432844
N5	C19	1.401794
N6	C19	1.350225
N6	C21	1.440264
N6	C20	1.439250
C7	C9	1.521815
C7	C11	1.509198
C7	C10	1.508508
C7	C8	1.495249
C8	C12	1.486934
C8	H24	1.087889
C8	C9	1.506082
C9	H25	1.085130
C9	C13	1.474703
C10	H28	1.091814
C10	H26	1.092260
C10	H27	1.090272
C11	H31	1.089735
C11	H29	1.092017
C11	H30	1.092549
C12	C14	1.335326
C12	H32	1.086931
C14	C15	1.498365
C14	C16	1.497562
C15	H34	1.090143
C15	H35	1.093380
C15	H33	1.093446
C16	H36	1.093676
C16	H38	1.088763
C16	H37	1.093318
C17	H39	1.087592
C17	H40	1.089584
C18	C20	1.506018
C20	H41	1.094680
C20	H42	1.092411
C21	C22	1.461990
C21	H44	1.091763
C21	H43	1.090450
C22	C23	1.201188
C23	H45	1.067129

Solvation input


CPCM Dielectric	-0.04356320Eh
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	-1071.54518707	Eh
Nuclear Repulsion	1988.59300327	Eh
Electronic Energy	-3060.13819033	Eh
One Electron Energy	-5410.12213059	Eh
Two Electron Energy	2349.98394025	Eh
Potential Energy	-2138.41373535	Eh
Kinetic Energy	1066.86854828	Eh
Virial Ratio	2.00438352
Dispersion correction	-0.023006423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.71603	30.18564	0.46962
y	1.80782	-1.12863	0.67919
z	-3.18833	2.23834	-0.94998
μ [Debye]			3.19934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54518707	Eh
Final Single Point Energy	-1071.56819349
CPCM Dielectric	-0.0435632	Eh
Nuclear Repulsion	1988.59300327	Eh
Dispersion correction	-0.023006423	Eh

Report data

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