Imiprothrin_RS_CONF23_octanol

Title:	Imiprothrin_RS_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411595
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_RS_CONF23_octanol
O	1.021474	1.177613	-0.270385
O	2.157850	2.084612	-1.960817
O	-1.081733	1.851194	2.247506
O	-1.918026	0.582563	-2.045892
N	-1.243902	1.443725	-0.005642
N	-3.101351	0.257053	-0.095049
C	3.811812	0.058635	0.505901
C	2.950327	-1.035884	-0.024935
C	3.115939	0.247860	-0.834279
C	5.308498	-0.124974	0.422286
C	3.386804	0.857013	1.714232
C	1.689196	-1.451466	0.638752
C	2.069792	1.253532	-1.086233
C	0.695218	-2.122702	0.054038
C	-0.532718	-2.511489	0.818333
C	0.681664	-2.479857	-1.399621
C	-0.054017	2.087234	-0.452262
C	-1.651962	1.372288	1.300178
C	-2.093344	0.723439	-0.857145
C	-2.939525	0.589286	1.295994
C	-4.216418	-0.501587	-0.600279
C	-4.254032	-1.859000	-0.062229
C	-4.290602	-2.966786	0.399854
H	3.497499	-1.855498	-0.484243
H	3.776991	0.170072	-1.690036
H	5.680313	-0.653203	1.302953
H	5.600011	-0.702021	-0.456433
H	5.820912	0.838006	0.372779
H	3.820360	1.858460	1.680434
H	2.310899	0.968122	1.824413
H	3.756142	0.373439	2.621116
H	1.587742	-1.204805	1.691739
H	-1.426899	-2.085376	0.357838
H	-0.677759	-3.595501	0.815048
H	-0.494550	-2.180405	1.856477
H	0.459375	-3.540563	-1.541217
H	-0.107000	-1.928467	-1.920230
H	1.621406	-2.264799	-1.906039
H	0.118319	2.985027	0.140773
H	-0.172252	2.368418	-1.496680
H	-2.849236	-0.296659	1.930464
H	-3.761859	1.201916	1.675890
H	-4.151368	-0.533803	-1.688238
H	-5.150516	0.011352	-0.356222
H	-4.319837	-3.954586	0.802686

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	1.330542
O1	C17	1.420271
O2	C13	1.209688
O3	C18	1.204966
O4	C19	1.209835
N5	C18	1.369957
N5	C17	1.424570
N5	C19	1.401935
N6	C19	1.346991
N6	C20	1.439294
N6	C21	1.440197
C7	C11	1.509339
C7	C9	1.521883
C7	C8	1.490609
C7	C10	1.510223
C8	C12	1.484466
C8	H24	1.087257
C8	C9	1.526586
C9	H25	1.084141
C9	C13	1.472848
C10	H26	1.092175
C10	H27	1.090922
C10	H28	1.091948
C11	H31	1.092105
C11	H30	1.087224
C11	H29	1.091792
C12	H32	1.086239
C12	C14	1.334331
C14	C16	1.496953
C14	C15	1.497708
C15	H34	1.093677
C15	H35	1.090329
C15	H33	1.092331
C16	H38	1.088956
C16	H36	1.092959
C16	H37	1.094100
C17	H39	1.089689
C17	H40	1.088050
C18	C20	1.506960
C20	H42	1.093558
C20	H41	1.093436
C21	H44	1.093256
C21	H43	1.090378
C21	C22	1.460645
C22	C23	1.200853
C23	H45	1.067182

Solvation input


CPCM Dielectric	-0.04113696Eh
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	-1071.54151072	Eh
Nuclear Repulsion	2057.00805017	Eh
Electronic Energy	-3128.54956088	Eh
One Electron Energy	-5546.13781775	Eh
Two Electron Energy	2417.58825686	Eh
Potential Energy	-2138.41799514	Eh
Kinetic Energy	1066.87648443	Eh
Virial Ratio	2.00437260
Dispersion correction	-0.026267909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.91403	-15.53601	-1.62198
y	-13.47415	12.22695	-1.24720
z	5.56998	-4.24399	1.32598
μ [Debye]			6.19727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54151072	Eh
Final Single Point Energy	-1071.56777862
CPCM Dielectric	-0.04113696	Eh
Nuclear Repulsion	2057.00805017	Eh
Dispersion correction	-0.026267909	Eh

Report data

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