Imiprothrin_RR_CONF13_octanol

Title:	Imiprothrin_RR_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411828
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_CONF13_octanol
O	0.321383	1.922879	0.911338
O	0.181949	-0.165765	1.694277
O	3.301062	-0.276834	2.154200
O	2.012622	1.962384	-1.600940
N	2.487378	1.083297	0.483495
N	3.342124	0.103437	-1.304012
C	-2.114581	0.260488	-0.643736
C	-2.596236	-0.355047	0.645969
C	-1.731350	0.874438	0.687544
C	-3.077558	1.044016	-1.499907
C	-1.069799	-0.478152	-1.444019
C	-4.003647	-0.266313	1.089764
C	-0.336040	0.785205	1.165938
C	-4.798050	-1.294690	1.402987
C	-6.201474	-1.066908	1.877994
C	-4.387223	-2.735012	1.333394
C	1.695526	2.000103	1.247976
C	3.164603	0.002147	0.990985
C	2.559595	1.132158	-0.911176
C	3.713218	-0.741758	-0.198532
C	3.437099	-0.326548	-2.676433
C	2.426440	-1.327602	-3.015690
C	1.589947	-2.151509	-3.269172
H	-2.081705	-1.272759	0.911636
H	-2.215601	1.820906	0.910474
H	-3.653538	0.372819	-2.140646
H	-3.785593	1.629820	-0.914542
H	-2.537326	1.736019	-2.149158
H	-0.404396	-1.081048	-0.825996
H	-1.549070	-1.153652	-2.155824
H	-0.456652	0.219657	-2.018151
H	-4.415070	0.735401	1.179166
H	-6.445903	-0.007172	1.953627
H	-6.926149	-1.532319	1.204297
H	-6.361875	-1.519060	2.860812
H	-4.290375	-3.160546	2.336608
H	-5.151158	-3.326020	0.821561
H	-3.445053	-2.896677	0.811929
H	1.983237	3.025131	1.028016
H	1.866440	1.802998	2.306062
H	4.794420	-0.870619	-0.115496
H	3.251225	-1.732718	-0.257024
H	4.435223	-0.732584	-2.851086
H	3.336883	0.541468	-3.328762
H	0.845240	-2.881362	-3.495815

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	1.416883
O1	C13	1.338405
O2	C13	1.204906
O3	C18	1.203960
O4	C19	1.210053
N5	C18	1.372977
N5	C19	1.397394
N5	C17	1.432478
N6	C19	1.350903
N6	C21	1.441335
N6	C20	1.440191
C7	C8	1.508050
C7	C9	1.515291
C7	C10	1.508068
C7	C11	1.509176
C8	C9	1.503792
C8	C12	1.478389
C8	H24	1.085134
C9	H25	1.086277
C9	C13	1.477739
C10	H28	1.091900
C10	H27	1.089556
C10	H26	1.092156
C11	H31	1.092023
C11	H30	1.092093
C11	H29	1.090045
C12	H32	1.086597
C12	C14	1.336691
C14	C16	1.499383
C14	C15	1.499038
C15	H34	1.093448
C15	H35	1.093664
C15	H33	1.090186
C16	H36	1.094028
C16	H38	1.088919
C16	H37	1.093097
C17	H40	1.089774
C17	H39	1.087126
C18	C20	1.506427
C20	H41	1.092016
C20	H42	1.094925
C21	C22	1.462408
C21	H43	1.091614
C21	H44	1.090426
C22	C23	1.201165
C23	H45	1.067071

Solvation input


CPCM Dielectric	-0.04359799Eh
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	-1071.54669728	Eh
Nuclear Repulsion	1996.72983397	Eh
Electronic Energy	-3068.27653125	Eh
One Electron Energy	-5426.28700625	Eh
Two Electron Energy	2358.01047500	Eh
Potential Energy	-2138.41678828	Eh
Kinetic Energy	1066.87009100	Eh
Virial Ratio	2.00438348
Dispersion correction	-0.023583413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.05941	31.32270	0.26330
y	-9.94996	9.49683	-0.45313
z	-3.41281	2.10750	-1.30530
μ [Debye]			3.57525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54669728	Eh
Final Single Point Energy	-1071.5702807
CPCM Dielectric	-0.04359799	Eh
Nuclear Repulsion	1996.72983397	Eh
Dispersion correction	-0.023583413	Eh

Report data

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