Imiprothrin_RS_CONF165_octanol

Title:	Imiprothrin_RS_CONF165_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411599
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_RS_CONF165_octanol
O	0.872999	1.202836	-0.397783
O	2.081566	2.869105	-1.242600
O	-1.300016	2.248564	2.028312
O	-1.829895	-0.335240	-1.686574
N	-1.371645	1.196506	-0.013180
N	-2.807259	-0.428083	0.399105
C	3.364449	0.027630	0.768357
C	3.281401	-0.543982	-0.610918
C	3.217641	0.966962	-0.419289
C	4.730672	0.065656	1.415732
C	2.254042	-0.172075	1.773956
C	2.122539	-1.308395	-1.144836
C	2.026126	1.776286	-0.725852
C	1.716976	-2.507019	-0.719321
C	0.552687	-3.199838	-1.360977
C	2.363916	-3.260853	0.401035
C	-0.330463	1.906229	-0.674208
C	-1.740299	1.403267	1.291968
C	-2.005321	0.074407	-0.561792
C	-2.794451	0.372467	1.597131
C	-3.780158	-1.465065	0.167539
C	-5.127572	-0.923534	-0.003200
C	-6.226666	-0.451607	-0.111377
H	4.238113	-0.850868	-1.029316
H	4.119074	1.503220	-0.692437
H	4.786275	0.862571	2.160489
H	4.940667	-0.877509	1.925180
H	5.527296	0.234169	0.689594
H	2.554373	-0.942935	2.486041
H	2.071609	0.739105	2.347449
H	1.313423	-0.489836	1.333873
H	1.601234	-0.869982	-1.991142
H	0.847181	-4.168624	-1.773007
H	-0.232375	-3.402807	-0.626969
H	0.114330	-2.610504	-2.165989
H	1.653942	-3.447401	1.210867
H	2.695918	-4.243423	0.053878
H	3.229138	-2.750522	0.820576
H	-0.294169	2.925788	-0.293000
H	-0.525749	1.931586	-1.745881
H	-2.522346	-0.207899	2.481636
H	-3.755624	0.860850	1.786600
H	-3.769049	-2.161141	1.009164
H	-3.486663	-2.036821	-0.713468
H	-7.206362	-0.046047	-0.233893

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	1.328976
O1	C17	1.421089
O2	C13	1.210106
O3	C18	1.204400
O4	C19	1.209843
N5	C18	1.371885
N5	C19	1.400581
N5	C17	1.422928
N6	C21	1.440655
N6	C20	1.440941
N6	C19	1.348675
C7	C10	1.512318
C7	C11	1.511329
C7	C9	1.521315
C7	C8	1.495338
C8	C12	1.487399
C8	H24	1.088363
C8	C9	1.524381
C9	H25	1.083865
C9	C13	1.472649
C10	H26	1.092167
C10	H28	1.091001
C10	H27	1.092335
C11	H31	1.086006
C11	H30	1.091982
C11	H29	1.091553
C12	H32	1.086370
C12	C14	1.335007
C14	C16	1.497329
C14	C15	1.499096
C15	H34	1.093749
C15	H35	1.089732
C15	H33	1.093180
C16	H37	1.093703
C16	H36	1.093019
C16	H38	1.088605
C17	H40	1.089616
C17	H39	1.089099
C18	C20	1.505626
C20	H41	1.092344
C20	H42	1.094655
C21	H43	1.092235
C21	C22	1.462167
C21	H44	1.090513
C22	C23	1.201010
C23	H45	1.067377

Solvation input


CPCM Dielectric	-0.04127157Eh
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	-1071.54203434	Eh
Nuclear Repulsion	2025.41854106	Eh
Electronic Energy	-3096.96057539	Eh
One Electron Energy	-5482.81045641	Eh
Two Electron Energy	2385.84988102	Eh
Potential Energy	-2138.40842500	Eh
Kinetic Energy	1066.86639066	Eh
Virial Ratio	2.00438260
Dispersion correction	-0.024659335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.75170	-17.91952	-1.16783
y	-18.67507	16.47428	-2.20079
z	6.27928	-4.78149	1.49779
μ [Debye]			7.38903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54203434	Eh
Final Single Point Energy	-1071.56669367
CPCM Dielectric	-0.04127157	Eh
Nuclear Repulsion	2025.41854106	Eh
Dispersion correction	-0.024659335	Eh

Report data

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