Imiprothrin_RS_CONF95_octanol

Title:	Imiprothrin_RS_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460792
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_CONF95_octanol
O	0.346419	0.992743	-0.596523
O	1.034391	-0.991780	-1.382570
O	-2.550459	3.298210	-0.888664
O	-1.820266	-0.979955	0.498440
N	-1.953321	1.119088	-0.460176
N	-3.276684	0.645680	1.241694
C	2.566385	-1.140768	1.326266
C	3.540082	-0.612411	0.332824
C	2.167680	0.045347	0.457261
C	2.795622	-0.801048	2.779999
C	1.915372	-2.488719	1.137167
C	3.956214	-1.371088	-0.873275
C	1.158286	-0.083533	-0.601092
C	4.410773	-0.817656	-1.999849
C	4.845711	-1.655576	-3.162632
C	4.488038	0.662166	-2.215765
C	-0.847838	0.961136	-1.355473
C	-2.677482	2.267396	-0.277317
C	-2.316504	0.123094	0.452779
C	-3.659803	1.969819	0.826424
C	-4.006321	-0.112274	2.224319
C	-5.287760	-0.603053	1.720039
C	-6.341346	-1.001506	1.303367
H	4.318305	0.020755	0.752211
H	2.151295	1.001725	0.966486
H	3.258965	0.178711	2.903681
H	1.854629	-0.797487	3.333907
H	3.451988	-1.538776	3.246533
H	1.824474	-2.798469	0.099861
H	2.502377	-3.250283	1.654670
H	0.914031	-2.494885	1.572550
H	3.911944	-2.454561	-0.813054
H	5.887009	-1.453789	-3.427664
H	4.750280	-2.722501	-2.960812
H	4.251962	-1.427269	-4.052131
H	3.762790	0.976019	-2.971975
H	4.294179	1.241062	-1.314230
H	5.471353	0.951357	-2.594500
H	-0.845237	1.796626	-2.052369
H	-0.948947	0.033196	-1.914436
H	-3.568896	2.701022	1.632934
H	-4.682994	2.008483	0.439835
H	-4.173940	0.515712	3.101740
H	-3.390214	-0.949165	2.555248
H	-7.277719	-1.352052	0.930288

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	1.415364
O1	C13	1.348154
O2	C13	1.204562
O3	C18	1.205179
O4	C19	1.210394
N5	C18	1.369839
N5	C17	1.431292
N5	C19	1.399069
N6	C20	1.439644
N6	C21	1.439589
N6	C19	1.348120
C7	C10	1.510397
C7	C11	1.508823
C7	C9	1.523484
C7	C8	1.488010
C8	C9	1.526963
C8	H24	1.087389
C8	C12	1.484396
C9	H25	1.083622
C9	C13	1.468195
C10	H26	1.090831
C10	H27	1.091922
C10	H28	1.092114
C11	H29	1.086375
C11	H30	1.091954
C11	H31	1.091916
C12	H32	1.086048
C12	C14	1.334946
C14	C15	1.497780
C14	C16	1.497485
C15	H34	1.090031
C15	H33	1.093280
C15	H35	1.093559
C16	H37	1.088792
C16	H38	1.092694
C16	H36	1.093774
C17	H39	1.087986
C17	H40	1.087996
C18	C20	1.507233
C20	H41	1.092419
C20	H42	1.094471
C21	H43	1.091939
C21	H44	1.090637
C21	C22	1.461933
C22	C23	1.201009
C23	H45	1.067176

Solvation input


CPCM Dielectric	-0.04276811Eh
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	-1071.54359212	Eh
Nuclear Repulsion	1956.24291692	Eh
Electronic Energy	-3027.78650904	Eh
One Electron Energy	-5345.56878929	Eh
Two Electron Energy	2317.78228025	Eh
Potential Energy	-2138.41867591	Eh
Kinetic Energy	1066.87508379	Eh
Virial Ratio	2.00437587
Dispersion correction	-0.021632457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.75024	-27.54155	-0.79132
y	-8.90201	9.76720	0.86519
z	1.05182	0.61391	1.66573
μ [Debye]			5.17765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54359212	Eh
Final Single Point Energy	-1071.56522458
CPCM Dielectric	-0.04276811	Eh
Nuclear Repulsion	1956.24291692	Eh
Dispersion correction	-0.021632457	Eh

Report data

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