Imiprothrin_RR_CONF148_octanol

Title:	Imiprothrin_RR_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418635
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_CONF148_octanol
O	-0.224645	-0.792306	0.137754
O	-1.635826	-0.738946	-1.605101
O	1.477584	0.843707	-2.000106
O	3.050301	-2.115350	1.082993
N	1.985092	-0.839502	-0.529024
N	3.959488	-0.187665	0.209054
C	-2.496171	1.918158	-0.124936
C	-3.545468	0.865027	-0.003381
C	-2.112027	0.527608	0.365087
C	-2.408113	3.008807	0.914722
C	-2.078802	2.382355	-1.498754
C	-4.599189	0.895407	1.039892
C	-1.338802	-0.384906	-0.491348
C	-5.416259	-0.118741	1.337628
C	-6.476593	0.023998	2.386705
C	-5.352543	-1.460379	0.675392
C	0.742174	-1.541423	-0.580822
C	2.233678	0.313180	-1.224798
C	3.027839	-1.153714	0.350130
C	3.613603	0.760045	-0.819461
C	5.272911	-0.261213	0.796412
C	6.280396	-0.725482	-0.154971
C	7.093854	-1.088727	-0.960241
H	-3.851656	0.433145	-0.952186
H	-1.876910	0.466922	1.421750
H	-2.622862	2.653786	1.922547
H	-1.404614	3.438346	0.928145
H	-3.107740	3.816315	0.688173
H	-1.025623	2.670809	-1.512533
H	-2.232506	1.632782	-2.272088
H	-2.662408	3.261368	-1.780120
H	-4.723176	1.824585	1.588132
H	-6.466813	1.010179	2.850970
H	-7.472293	-0.139161	1.965369
H	-6.351279	-0.721695	3.176436
H	-4.557954	-1.541503	-0.064865
H	-5.193421	-2.246473	1.418432
H	-6.298539	-1.695650	0.180273
H	0.864379	-2.509727	-0.100401
H	0.446900	-1.693108	-1.616927
H	4.291407	0.711639	-1.677382
H	3.598169	1.787754	-0.450368
H	5.235789	-0.927356	1.658630
H	5.552241	0.723794	1.175780
H	7.823824	-1.422597	-1.663276

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	1.342792
O1	C17	1.418544
O2	C13	1.205825
O3	C18	1.205919
O4	C19	1.209271
N5	C17	1.428363
N5	C19	1.399629
N5	C18	1.369150
N6	C21	1.440652
N6	C20	1.440706
N6	C19	1.349490
C7	C8	1.491605
C7	C10	1.509357
C7	C11	1.508990
C7	C9	1.523587
C8	C12	1.483128
C8	C9	1.518016
C8	H24	1.086510
C9	H25	1.084205
C9	C13	1.471068
C10	H26	1.089894
C10	H28	1.092187
C10	H27	1.091647
C11	H30	1.087902
C11	H31	1.091983
C11	H29	1.092054
C12	H32	1.085961
C12	C14	1.335944
C14	C15	1.498414
C14	C16	1.497534
C15	H35	1.093360
C15	H34	1.093418
C15	H33	1.090042
C16	H36	1.089006
C16	H38	1.093345
C16	H37	1.093331
C17	H40	1.087984
C17	H39	1.087819
C18	C20	1.506048
C20	H42	1.092087
C20	H41	1.094436
C21	H44	1.091872
C21	C22	1.461404
C21	H43	1.090204
C22	C23	1.200883
C23	H45	1.067044

Solvation input


CPCM Dielectric	-0.04028041Eh
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	-1071.54680759	Eh
Nuclear Repulsion	1914.90936677	Eh
Electronic Energy	-2986.45617436	Eh
One Electron Energy	-5262.36403500	Eh
Two Electron Energy	2275.90786063	Eh
Potential Energy	-2138.42240652	Eh
Kinetic Energy	1066.87559893	Eh
Virial Ratio	2.00437840
Dispersion correction	-0.020818185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.16797	31.45183	1.28387
y	10.77663	-9.59061	1.18603
z	7.17525	-6.24819	0.92706
μ [Debye]			5.02892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54680759	Eh
Final Single Point Energy	-1071.56762577
CPCM Dielectric	-0.04028041	Eh
Nuclear Repulsion	1914.90936677	Eh
Dispersion correction	-0.020818185	Eh

Report data

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