Imiprothrin_RS_CONF92_octanol

Title:	Imiprothrin_RS_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460790
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_RS_CONF92_octanol
O	0.203318	0.655706	1.012171
O	1.746356	1.018691	-0.573767
O	-2.973819	2.322577	2.185653
O	-1.341356	0.412994	-1.615750
N	-1.840362	1.513147	0.354173
N	-3.490064	0.614421	-0.803747
C	2.010178	-2.078653	-0.573319
C	3.060864	-1.584364	0.357116
C	1.621094	-1.103894	0.531379
C	1.507144	-3.488869	-0.370479
C	1.989685	-1.652507	-2.020310
C	4.157385	-0.678438	-0.068451
C	1.238640	0.281748	0.232384
C	4.772410	0.195986	0.731013
C	5.888453	1.062449	0.233494
C	4.378313	0.418776	2.158789
C	-0.490472	1.847696	0.697045
C	-2.947956	1.753421	1.123346
C	-2.154234	0.788164	-0.800719
C	-4.115103	1.172773	0.366619
C	-4.204296	-0.157912	-1.787618
C	-4.774661	-1.378155	-1.220919
C	-5.257414	-2.357965	-0.721700
H	3.338614	-2.286684	1.139590
H	1.078345	-1.541348	1.361004
H	0.485015	-3.598008	-0.738529
H	2.132935	-4.199582	-0.914666
H	1.515346	-3.779254	0.680963
H	2.426546	-0.674892	-2.202663
H	2.546574	-2.376416	-2.618985
H	0.966051	-1.633147	-2.399566
H	4.490035	-0.759708	-1.099241
H	5.647414	2.120945	0.364751
H	6.808859	0.884237	0.795921
H	6.101213	0.895673	-0.822506
H	5.256706	0.448484	2.807887
H	3.879946	1.386147	2.271545
H	3.704923	-0.344440	2.545202
H	-0.507723	2.487487	1.576675
H	-0.016982	2.384577	-0.122447
H	-4.616762	0.414187	0.973885
H	-4.841528	1.951435	0.120052
H	-3.520429	-0.405437	-2.600074
H	-5.003524	0.447402	-2.222353
H	-5.683484	-3.243465	-0.305316

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	1.349001
O1	C17	1.414740
O2	C13	1.204467
O3	C18	1.205447
O4	C19	1.210702
N5	C17	1.432371
N5	C19	1.399247
N5	C18	1.369716
N6	C19	1.347085
N6	C20	1.439509
N6	C21	1.440357
C7	C10	1.510926
C7	C11	1.508577
C7	C8	1.487942
C7	C9	1.523778
C8	C12	1.484644
C8	H24	1.087504
C8	C9	1.527795
C9	C13	1.468221
C9	H25	1.083614
C10	H28	1.090835
C10	H27	1.092184
C10	H26	1.091842
C11	H29	1.086200
C11	H30	1.092054
C11	H31	1.091804
C12	H32	1.086181
C12	C14	1.334922
C14	C15	1.497944
C14	C16	1.497829
C15	H34	1.093266
C15	H33	1.093500
C15	H35	1.090054
C16	H36	1.092605
C16	H37	1.094025
C16	H38	1.088700
C17	H39	1.087832
C17	H40	1.088118
C18	C20	1.507322
C20	H42	1.093070
C20	H41	1.093566
C21	C22	1.461320
C21	H43	1.090425
C21	H44	1.092779
C22	C23	1.200957
C23	H45	1.067250

Solvation input


CPCM Dielectric	-0.04148364Eh
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	-1071.54312000	Eh
Nuclear Repulsion	1969.04079885	Eh
Electronic Energy	-3040.58391885	Eh
One Electron Energy	-5371.30221875	Eh
Two Electron Energy	2330.71829990	Eh
Potential Energy	-2138.41356423	Eh
Kinetic Energy	1066.87044423	Eh
Virial Ratio	2.00437980
Dispersion correction	-0.021904717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.88704	-26.53966	-1.65262
y	-10.98020	10.14100	-0.83920
z	-0.97199	1.09070	0.11871
μ [Debye]			4.72083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54312	Eh
Final Single Point Energy	-1071.56502472
CPCM Dielectric	-0.04148364	Eh
Nuclear Repulsion	1969.04079885	Eh
Dispersion correction	-0.021904717	Eh

Report data

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