Imiprothrin_RR_CONF212_octanol

Title:	Imiprothrin_RR_CONF212_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418614
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_CONF212_octanol
O	0.398512	1.120822	0.749709
O	-0.675396	2.372203	-0.771611
O	1.479349	0.094122	-2.124096
O	3.755592	0.220203	1.817687
N	2.464035	0.473018	-0.088285
N	3.975128	-1.132622	-0.032084
C	-3.127622	1.642950	1.063908
C	-3.168829	0.854253	-0.209250
C	-1.899097	0.863075	0.620748
C	-3.832953	1.114807	2.289713
C	-3.151694	3.149172	0.976142
C	-3.924137	-0.407445	-0.345519
C	-0.700337	1.542243	0.101969
C	-4.780030	-0.717733	-1.324440
C	-5.459630	-2.053896	-1.352757
C	-5.136526	0.186011	-2.466206
C	1.672031	1.585389	0.332719
C	2.287785	-0.186933	-1.275429
C	3.449398	-0.131231	0.701838
C	3.290008	-1.311639	-1.286149
C	4.956480	-2.058947	0.470481
C	4.363748	-3.304479	0.955181
C	3.880153	-4.331656	1.346777
H	-3.108645	1.464484	-1.104006
H	-1.694989	-0.030367	1.200836
H	-4.896660	1.359804	2.251812
H	-3.746395	0.034488	2.399833
H	-3.422310	1.569978	3.193103
H	-2.593844	3.599429	1.800199
H	-2.745078	3.534567	0.043817
H	-4.182876	3.500748	1.049657
H	-3.751877	-1.152165	0.426391
H	-5.255194	-2.577796	-2.290759
H	-5.141267	-2.698415	-0.533311
H	-6.546025	-1.944940	-1.293352
H	-6.221624	0.239835	-2.585483
H	-4.770531	1.204895	-2.353511
H	-4.743612	-0.206056	-3.408479
H	1.592142	2.307285	-0.477298
H	2.157163	2.058460	1.183448
H	2.775366	-2.275001	-1.348921
H	3.961820	-1.223828	-2.143360
H	5.519389	-1.578333	1.271395
H	5.673434	-2.279273	-0.323080
H	3.444531	-5.234502	1.713093

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	1.418293
O1	C13	1.343366
O2	C13	1.205238
O3	C18	1.205320
O4	C19	1.209289
N5	C19	1.400126
N5	C17	1.428945
N5	C18	1.369639
N6	C19	1.348265
N6	C21	1.440035
N6	C20	1.440179
C7	C9	1.521141
C7	C8	1.498223
C7	C10	1.509644
C7	C11	1.508969
C8	C9	1.516969
C8	H24	1.084708
C8	C12	1.476801
C9	H25	1.084620
C9	C13	1.472218
C10	H28	1.091752
C10	H26	1.092215
C10	H27	1.089361
C11	H30	1.087702
C11	H31	1.091946
C11	H29	1.092244
C12	C14	1.336831
C12	H32	1.086336
C14	C16	1.499157
C14	C15	1.499330
C15	H33	1.093670
C15	H35	1.093460
C15	H34	1.090069
C16	H38	1.093607
C16	H36	1.092960
C16	H37	1.088475
C17	H40	1.087607
C17	H39	1.087954
C18	C20	1.506496
C20	H42	1.092636
C20	H41	1.094012
C21	C22	1.462059
C21	H43	1.090559
C21	H44	1.091927
C22	C23	1.200960
C23	H45	1.067279

Solvation input


CPCM Dielectric	-0.04285989Eh
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	-1071.54813511	Eh
Nuclear Repulsion	1903.31443053	Eh
Electronic Energy	-2974.86256564	Eh
One Electron Energy	-5239.29962371	Eh
Two Electron Energy	2264.43705806	Eh
Potential Energy	-2138.41430387	Eh
Kinetic Energy	1066.86616875	Eh
Virial Ratio	2.00438852
Dispersion correction	-0.019833675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.99880	35.56757	0.56877
y	-0.80763	-0.79681	-1.60444
z	-1.18154	1.16815	-0.01339
μ [Debye]			4.32696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54813511	Eh
Final Single Point Energy	-1071.56796879
CPCM Dielectric	-0.04285989	Eh
Nuclear Repulsion	1903.31443053	Eh
Dispersion correction	-0.019833675	Eh

Report data

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