Imiprothrin_RR_CONF75_octanol

Title:	Imiprothrin_RR_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460623
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_RR_CONF75_octanol
O	0.165141	1.412317	0.983006
O	-0.184999	-0.747237	1.444941
O	2.910382	-1.252867	1.792126
O	1.799537	1.628439	-1.564741
N	2.209201	0.407624	0.357389
N	2.812026	-0.441158	-1.588220
C	-2.436126	0.134158	-0.753732
C	-2.977847	-0.504244	0.486310
C	-1.976108	0.611296	0.615410
C	-3.301923	1.099661	-1.524594
C	-1.487819	-0.648045	-1.628970
C	-4.385382	-0.308662	0.923112
C	-0.603693	0.319518	1.068724
C	-4.783461	-0.195401	2.192598
C	-6.228441	-0.017608	2.544973
C	-3.843075	-0.229047	3.357543
C	1.547126	1.289815	1.271473
C	2.782365	-0.795361	0.685632
C	2.236766	0.638263	-1.022714
C	3.240481	-1.407637	-0.613107
C	3.049817	-0.584583	-2.999925
C	4.457166	-0.408805	-3.352942
C	5.616144	-0.285907	-3.642011
H	-2.566978	-1.489702	0.695697
H	-2.346991	1.589170	0.905446
H	-2.685083	1.807084	-2.082030
H	-3.926053	0.568506	-2.246536
H	-3.961840	1.677910	-0.877784
H	-0.887110	-1.368419	-1.074166
H	-2.047790	-1.208215	-2.380680
H	-0.806619	0.020581	-2.160421
H	-5.140084	-0.286504	0.141330
H	-6.582268	-0.835522	3.178327
H	-6.381590	0.901880	3.116354
H	-6.866962	0.024842	1.662534
H	-2.813208	-0.442436	3.076530
H	-3.854305	0.724858	3.892520
H	-4.154139	-0.987935	4.080245
H	1.944664	2.297682	1.181339
H	1.721270	0.929339	2.285042
H	4.325477	-1.545411	-0.605716
H	2.771475	-2.383702	-0.762457
H	2.439073	0.143366	-3.535043
H	2.712361	-1.572362	-3.323190
H	6.644960	-0.175299	-3.902360

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	1.417075
O1	C13	1.338904
O2	C13	1.206155
O3	C18	1.204172
O4	C19	1.210542
N5	C19	1.399514
N5	C17	1.432534
N5	C18	1.372382
N6	C21	1.438759
N6	C20	1.438228
N6	C19	1.347543
C7	C9	1.521127
C7	C10	1.508651
C7	C11	1.509029
C7	C8	1.496236
C8	C12	1.486675
C8	H24	1.088018
C8	C9	1.504851
C9	H25	1.085317
C9	C13	1.474500
C10	H26	1.091638
C10	H28	1.090058
C10	H27	1.092183
C11	H29	1.089769
C11	H30	1.091983
C11	H31	1.092490
C12	C14	1.335249
C12	H32	1.086853
C14	C15	1.497914
C14	C16	1.497516
C15	H34	1.093338
C15	H35	1.090050
C15	H33	1.093304
C16	H38	1.093147
C16	H36	1.088636
C16	H37	1.093737
C17	H40	1.089767
C17	H39	1.087178
C18	C20	1.507141
C20	H42	1.093149
C20	H41	1.093733
C21	C22	1.461557
C21	H44	1.092742
C21	H43	1.090536
C22	C23	1.200789
C23	H45	1.066995

Solvation input


CPCM Dielectric	-0.04175625Eh
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	-1071.54490946	Eh
Nuclear Repulsion	1981.17389279	Eh
Electronic Energy	-3052.71880226	Eh
One Electron Energy	-5394.88976683	Eh
Two Electron Energy	2342.17096458	Eh
Potential Energy	-2138.41891849	Eh
Kinetic Energy	1066.87400903	Eh
Virial Ratio	2.00437812
Dispersion correction	-0.023196171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.58023	30.56627	-0.01396
y	-1.43251	1.20741	-0.22510
z	1.36338	-2.54550	-1.18212
μ [Debye]			3.05891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54490946	Eh
Final Single Point Energy	-1071.56810563
CPCM Dielectric	-0.04175625	Eh
Nuclear Repulsion	1981.17389279	Eh
Dispersion correction	-0.023196171	Eh

Report data

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