Imiprothrin_RR_CONF223_octanol

Title:	Imiprothrin_RR_CONF223_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460570
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_CONF223_octanol
O	0.316544	1.054952	0.459829
O	-0.815728	1.766216	-1.341930
O	1.132178	-1.064869	-1.727761
O	3.902596	0.642364	1.458816
N	2.331005	0.082845	-0.147505
N	3.855639	-1.410048	0.410920
C	-3.177792	1.785099	0.756550
C	-3.299745	0.631511	-0.189263
C	-1.991688	0.855180	0.529516
C	-3.831748	1.680460	2.111957
C	-3.186981	3.186375	0.199303
C	-4.111623	-0.574272	0.113951
C	-0.807786	1.278457	-0.239445
C	-5.386305	-0.734036	-0.251537
C	-6.135258	-1.995737	0.049063
C	-6.167149	0.311329	-0.987107
C	1.572191	1.294126	-0.156392
C	2.042362	-0.995487	-0.940370
C	3.439631	-0.153536	0.674916
C	3.078005	-2.040983	-0.624036
C	5.077540	-1.981444	0.918156
C	6.101894	-2.095309	-0.118748
C	6.922784	-2.209184	-0.988072
H	-3.279608	0.922006	-1.236293
H	-1.774410	0.192074	1.360197
H	-3.362110	2.364908	2.821324
H	-4.888783	1.948514	2.046537
H	-3.772678	0.676482	2.532077
H	-2.608081	3.866886	0.827669
H	-2.797043	3.250450	-0.814393
H	-4.212834	3.560685	0.175279
H	-3.621648	-1.378472	0.655574
H	-6.502630	-2.461578	-0.869398
H	-5.518386	-2.726935	0.571528
H	-7.015674	-1.794079	0.665166
H	-5.617777	1.240913	-1.128158
H	-6.470455	-0.050573	-1.973442
H	-7.089811	0.550011	-0.451565
H	1.454928	1.648723	-1.178357
H	2.104992	2.045813	0.421921
H	2.606909	-2.966482	-0.283756
H	3.671487	-2.264104	-1.515782
H	4.872640	-2.971059	1.333467
H	5.440621	-1.365308	1.741066
H	7.652157	-2.312482	-1.760573

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	1.342779
O1	C17	1.419007
O2	C13	1.205589
O3	C18	1.205501
O4	C19	1.209253
N5	C18	1.369215
N5	C17	1.429363
N5	C19	1.400466
N6	C21	1.441119
N6	C20	1.440114
N6	C19	1.349659
C7	C9	1.524184
C7	C10	1.508554
C7	C11	1.508039
C7	C8	1.496730
C8	C9	1.509200
C8	C12	1.484923
C8	H24	1.086768
C9	H25	1.084873
C9	C13	1.473801
C10	H28	1.089937
C10	H26	1.091893
C10	H27	1.092454
C11	H30	1.087997
C11	H31	1.092273
C11	H29	1.092275
C12	H32	1.086356
C12	C14	1.335635
C14	C16	1.497855
C14	C15	1.497725
C15	H34	1.090024
C15	H35	1.093335
C15	H33	1.093408
C16	H37	1.093538
C16	H38	1.093197
C16	H36	1.088959
C17	H40	1.087822
C17	H39	1.088073
C18	C20	1.505219
C20	H41	1.092827
C20	H42	1.094173
C21	H44	1.090244
C21	C22	1.461997
C21	H43	1.092614
C22	C23	1.201063
C23	H45	1.067433

Solvation input


CPCM Dielectric	-0.04079292Eh
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	-1071.54645294	Eh
Nuclear Repulsion	1891.73240313	Eh
Electronic Energy	-2963.27885607	Eh
One Electron Energy	-5216.01522745	Eh
Two Electron Energy	2252.73637138	Eh
Potential Energy	-2138.40731324	Eh
Kinetic Energy	1066.86086030	Eh
Virial Ratio	2.00439194
Dispersion correction	-0.020519841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.09078	38.36489	0.27411
y	1.83882	-3.39435	-1.55553
z	3.70978	-2.90249	0.80729
μ [Debye]			4.50876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54645294	Eh
Final Single Point Energy	-1071.56697278
CPCM Dielectric	-0.04079292	Eh
Nuclear Repulsion	1891.73240313	Eh
Dispersion correction	-0.020519841	Eh

Report data

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