Imiprothrin_RR_CONF314_octanol

Title:	Imiprothrin_RR_CONF314_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418579
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_CONF314_octanol
O	0.079583	1.045291	0.597921
O	-0.219402	2.900968	1.792248
O	1.809043	1.052623	-2.237464
O	2.576721	-1.217598	1.638655
N	2.086315	0.207627	-0.119728
N	2.956873	-1.771185	-0.564924
C	-2.811330	1.889803	-0.341917
C	-2.740473	0.547937	0.330653
C	-2.132970	1.748355	1.010652
C	-4.123120	2.634452	-0.353254
C	-1.988385	2.123696	-1.584436
C	-3.935786	-0.084130	0.937497
C	-0.683649	1.967474	1.180436
C	-4.575200	-1.157321	0.463969
C	-5.772730	-1.716437	1.170792
C	-4.183814	-1.885372	-0.785515
C	1.487740	1.259799	0.626940
C	2.186757	0.188623	-1.487225
C	2.556927	-0.981875	0.453051
C	2.858928	-1.110956	-1.841028
C	3.679535	-3.003265	-0.379885
C	5.125318	-2.824062	-0.498431
C	6.309496	-2.661710	-0.616351
H	-2.030749	-0.136917	-0.121535
H	-2.697200	2.169689	1.836747
H	-3.958110	3.703129	-0.504200
H	-4.755848	2.279693	-1.170001
H	-4.683943	2.514861	0.573309
H	-1.688931	3.170928	-1.665246
H	-1.087044	1.515290	-1.630967
H	-2.581349	1.885521	-2.469901
H	-4.318508	0.377308	1.843662
H	-6.649079	-1.719114	0.516945
H	-5.606026	-2.755858	1.466424
H	-6.024991	-1.149824	2.067498
H	-5.006905	-1.875273	-1.505214
H	-3.311296	-1.463746	-1.281628
H	-3.974198	-2.937413	-0.574754
H	1.742853	2.217451	0.173280
H	1.865826	1.235895	1.648160
H	2.261351	-1.677124	-2.558602
H	3.839021	-0.914076	-2.287374
H	3.338929	-3.728540	-1.121653
H	3.429760	-3.417286	0.597298
H	7.363105	-2.521237	-0.711979

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	1.424697
O1	C13	1.331266
O2	C13	1.208822
O3	C18	1.204999
O4	C19	1.208972
N5	C18	1.371312
N5	C17	1.422277
N5	C19	1.401594
N6	C19	1.348792
N6	C21	1.440313
N6	C20	1.440117
C7	C8	1.502656
C7	C9	1.519744
C7	C11	1.508575
C7	C10	1.508451
C8	C9	1.507469
C8	H24	1.084992
C8	C12	1.482073
C9	H25	1.085500
C9	C13	1.475592
C10	H26	1.091826
C10	H27	1.092371
C10	H28	1.089653
C11	H29	1.092199
C11	H31	1.091962
C11	H30	1.088457
C12	H32	1.086525
C12	C14	1.335971
C14	C15	1.498762
C14	C16	1.498149
C15	H34	1.093428
C15	H35	1.090306
C15	H33	1.093394
C16	H38	1.093229
C16	H36	1.093411
C16	H37	1.088662
C17	H40	1.089225
C17	H39	1.089948
C18	C20	1.505289
C20	H42	1.094792
C20	H41	1.092043
C21	H44	1.090269
C21	C22	1.461662
C21	H43	1.091905
C22	C23	1.201058
C23	H45	1.067225

Solvation input


CPCM Dielectric	-0.04174437Eh
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	-1071.54700467	Eh
Nuclear Repulsion	1929.16664856	Eh
Electronic Energy	-3000.71365323	Eh
One Electron Energy	-5290.18206208	Eh
Two Electron Energy	2289.46840885	Eh
Potential Energy	-2138.41834306	Eh
Kinetic Energy	1066.87133838	Eh
Virial Ratio	2.00438260
Dispersion correction	-0.021087391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.22661	32.27934	0.05273
y	-2.88422	0.81662	-2.06760
z	-5.88187	4.04264	-1.83923
μ [Debye]			7.03509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54700467	Eh
Final Single Point Energy	-1071.56809206
CPCM Dielectric	-0.04174437	Eh
Nuclear Repulsion	1929.16664856	Eh
Dispersion correction	-0.021087391	Eh

Report data

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