Imiprothrin_RR_CONF121_octanol

Title:	Imiprothrin_RR_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418651
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_CONF121_octanol
O	-0.030889	-0.187255	-1.174227
O	-0.988837	1.841453	-1.234270
O	1.884514	1.847359	0.374076
O	3.168288	-1.780973	-2.062278
N	2.268657	0.112996	-1.077792
N	4.158545	-0.702713	-0.285133
C	-2.293340	0.687193	1.411124
C	-3.296935	0.777853	0.299934
C	-1.974560	0.083601	0.051717
C	-2.506758	-0.297825	2.534809
C	-1.608813	1.953953	1.863876
C	-4.539280	-0.018861	0.275392
C	-0.979943	0.703147	-0.839834
C	-5.767417	0.429019	-0.005602
C	-6.938409	-0.507149	-0.017116
C	-6.108202	1.850694	-0.334310
C	1.105613	0.249484	-1.899487
C	2.548031	0.913598	-0.002932
C	3.214365	-0.909598	-1.224933
C	3.823952	0.383873	0.598085
C	5.266130	-1.593139	-0.054669
C	5.029186	-2.513178	1.056286
C	4.831046	-3.254520	1.979798
H	-3.363136	1.763763	-0.147023
H	-1.990478	-1.000627	0.024605
H	-3.188015	0.116374	3.281220
H	-2.922022	-1.247369	2.199220
H	-1.561303	-0.513920	3.036285
H	-0.601638	1.747685	2.232315
H	-1.533391	2.706763	1.082011
H	-2.172596	2.398067	2.686974
H	-4.430816	-1.076815	0.497023
H	-7.696252	-0.198853	0.708351
H	-7.430576	-0.508048	-0.993628
H	-6.650094	-1.532879	0.213492
H	-5.265745	2.536027	-0.264460
H	-6.515015	1.925092	-1.346431
H	-6.887857	2.220405	0.336925
H	1.219491	-0.391611	-2.770146
H	1.003058	1.281552	-2.227817
H	4.594837	1.158168	0.617059
H	3.645786	0.049252	1.624383
H	6.161425	-1.000705	0.145237
H	5.463296	-2.154919	-0.968285
H	4.651536	-3.922489	2.792449

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	1.343629
O1	C17	1.417173
O2	C13	1.204740
O3	C18	1.205943
O4	C19	1.209365
N5	C18	1.369064
N5	C17	1.430553
N5	C19	1.400612
N6	C21	1.439693
N6	C19	1.348147
N6	C20	1.439686
C7	C8	1.500055
C7	C11	1.509385
C7	C10	1.509462
C7	C9	1.521161
C8	H24	1.084514
C8	C12	1.476068
C8	C9	1.514025
C9	H25	1.084684
C9	C13	1.472401
C10	H26	1.092154
C10	H27	1.089357
C10	H28	1.091815
C11	H30	1.087991
C11	H31	1.092053
C11	H29	1.092106
C12	H32	1.086348
C12	C14	1.337114
C14	C16	1.498447
C14	C15	1.499255
C15	H35	1.090150
C15	H34	1.093529
C15	H33	1.093469
C16	H37	1.093353
C16	H36	1.088253
C16	H38	1.093208
C17	H40	1.087880
C17	H39	1.087207
C18	C20	1.506587
C20	H42	1.094076
C20	H41	1.092775
C21	C22	1.461792
C21	H43	1.092014
C21	H44	1.090489
C22	C23	1.200717
C23	H45	1.067150

Solvation input


CPCM Dielectric	-0.04243770Eh
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	-1071.54802472	Eh
Nuclear Repulsion	1912.91696602	Eh
Electronic Energy	-2984.46499073	Eh
One Electron Energy	-5258.50478808	Eh
Two Electron Energy	2274.03979735	Eh
Potential Energy	-2138.41932957	Eh
Kinetic Energy	1066.87130485	Eh
Virial Ratio	2.00438358
Dispersion correction	-0.020517490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.94363	34.04922	1.10559
y	3.39862	-4.06553	-0.66691
z	12.12421	-10.84464	1.27957
μ [Debye]			4.62048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54802472	Eh
Final Single Point Energy	-1071.56854221
CPCM Dielectric	-0.0424377	Eh
Nuclear Repulsion	1912.91696602	Eh
Dispersion correction	-0.020517490	Eh

Report data

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