Imiprothrin_RR_CONF143_octanol

Title:	Imiprothrin_RR_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418637
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_CONF143_octanol
O	0.366971	1.106502	0.872934
O	-0.564804	-0.514556	2.114471
O	3.664007	2.545443	0.061066
O	1.723681	-1.571276	-0.170321
N	2.524271	0.556150	0.248829
N	3.290498	-0.537511	-1.509043
C	-2.577041	-0.467554	-0.319115
C	-3.215434	0.145308	0.891743
C	-1.854149	0.627718	0.453271
C	-3.077777	-0.081624	-1.688861
C	-2.103456	-1.897768	-0.242208
C	-4.366483	1.071553	0.786128
C	-0.654120	0.318322	1.248358
C	-5.611417	0.826627	1.204949
C	-6.695415	1.848308	1.037072
C	-6.047785	-0.452654	1.850358
C	1.671137	0.840528	1.360666
C	3.417393	1.428336	-0.317263
C	2.444257	-0.644705	-0.465455
C	4.029329	0.698306	-1.485149
C	3.599623	-1.621231	-2.405478
C	4.821056	-2.330793	-2.028781
C	5.829788	-2.902396	-1.715535
H	-3.202709	-0.495167	1.768279
H	-1.821637	1.587735	-0.051187
H	-2.315614	-0.279178	-2.445319
H	-3.962205	-0.666448	-1.950884
H	-3.346730	0.971853	-1.760423
H	-2.887174	-2.560373	-0.615225
H	-1.219342	-2.055796	-0.863599
H	-1.865424	-2.218298	0.769756
H	-4.169460	2.030060	0.314017
H	-7.516274	1.453798	0.431915
H	-7.129900	2.124400	2.001726
H	-6.333845	2.758885	0.559010
H	-6.505831	-0.261278	2.824254
H	-6.813507	-0.943048	1.243012
H	-5.239507	-1.167186	1.995899
H	2.042371	1.731192	1.862905
H	1.679692	0.007590	2.060452
H	3.908365	1.272308	-2.406624
H	5.099195	0.544601	-1.312981
H	3.703081	-1.224061	-3.417375
H	2.757168	-2.313286	-2.428275
H	6.722931	-3.414554	-1.434605

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	1.417559
O1	C13	1.343428
O2	C13	1.204913
O3	C18	1.204940
O4	C19	1.210317
N5	C17	1.429996
N5	C18	1.370706
N5	C19	1.399520
N6	C19	1.347847
N6	C21	1.440001
N6	C20	1.440030
C7	C10	1.508603
C7	C11	1.508545
C7	C9	1.522752
C7	C8	1.499774
C8	C12	1.481215
C8	C9	1.509329
C8	H24	1.085673
C9	H25	1.084974
C9	C13	1.472399
C10	H28	1.089619
C10	H27	1.092194
C10	H26	1.091856
C11	H31	1.087874
C11	H29	1.091971
C11	H30	1.092134
C12	C14	1.336136
C12	H32	1.086482
C14	C15	1.499022
C14	C16	1.497842
C15	H34	1.093417
C15	H35	1.090150
C15	H33	1.093464
C16	H38	1.088601
C16	H36	1.093117
C16	H37	1.093474
C17	H40	1.087915
C17	H39	1.087815
C18	C20	1.507106
C20	H41	1.092349
C20	H42	1.094477
C21	H43	1.091963
C21	H44	1.090500
C21	C22	1.461943
C22	C23	1.200997
C23	H45	1.067208

Solvation input


CPCM Dielectric	-0.04219141Eh
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	-1071.54737114	Eh
Nuclear Repulsion	1919.01512776	Eh
Electronic Energy	-2990.56249890	Eh
One Electron Energy	-5270.65694824	Eh
Two Electron Energy	2280.09444934	Eh
Potential Energy	-2138.41484339	Eh
Kinetic Energy	1066.86747225	Eh
Virial Ratio	2.00438658
Dispersion correction	-0.020874847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.99474	36.43037	0.43563
y	-2.31638	2.46121	0.14483
z	-2.86909	0.80721	-2.06188
μ [Debye]			5.36922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54737114	Eh
Final Single Point Energy	-1071.56824598
CPCM Dielectric	-0.04219141	Eh
Nuclear Repulsion	1919.01512776	Eh
Dispersion correction	-0.020874847	Eh

Report data

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