Imiprothrin_RR_CONF30_octanol

Title:	Imiprothrin_RR_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418581
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_CONF30_octanol
O	0.348967	1.467085	1.348860
O	-0.224867	-0.677085	1.086580
O	2.044862	2.308440	-1.050294
O	2.791746	-1.570689	1.224982
N	2.287160	0.529882	0.379192
N	3.029618	-1.026958	-0.998178
C	-2.417425	1.006749	-0.594698
C	-3.013725	0.135714	0.477366
C	-1.866620	1.048983	0.820709
C	-3.169362	2.229269	-1.058817
C	-1.614158	0.351080	-1.691132
C	-4.347632	0.403477	1.057519
C	-0.531248	0.488743	1.101167
C	-5.386999	-0.436814	1.070111
C	-6.685029	-0.042666	1.708712
C	-5.375666	-1.811873	0.475128
C	1.706608	1.112769	1.551884
C	2.364365	1.166685	-0.830005
C	2.716419	-0.802639	0.295159
C	2.908834	0.157586	-1.806180
C	3.655455	-2.235333	-1.469238
C	5.090549	-2.071534	-1.691776
C	6.266102	-1.932648	-1.894622
H	-2.740872	-0.911159	0.394429
H	-2.097479	1.955594	1.371549
H	-2.486590	2.953266	-1.508128
H	-3.906676	1.956590	-1.817022
H	-3.697766	2.734698	-0.251263
H	-0.831172	1.020543	-2.056385
H	-1.142146	-0.579873	-1.380061
H	-2.262813	0.115879	-2.537389
H	-4.482319	1.378727	1.517072
H	-7.499635	-0.049073	0.979280
H	-6.968982	-0.750279	2.492405
H	-6.641247	0.951295	2.154216
H	-5.527029	-2.569461	1.248144
H	-6.199826	-1.927790	-0.232914
H	-4.455504	-2.054171	-0.052414
H	2.208155	2.046238	1.795813
H	1.825742	0.418486	2.383109
H	2.219776	0.022880	-2.643492
H	3.871222	0.494590	-2.202798
H	3.174931	-2.548863	-2.398595
H	3.477101	-3.029632	-0.744069
H	7.310376	-1.811681	-2.077632

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	1.339135
O1	C17	1.417726
O2	C13	1.205503
O3	C18	1.205908
O4	C19	1.208365
N5	C18	1.368808
N5	C17	1.432482
N5	C19	1.402475
N6	C20	1.438958
N6	C21	1.440048
N6	C19	1.349494
C7	C11	1.509075
C7	C9	1.519390
C7	C10	1.508433
C7	C8	1.504525
C8	H24	1.085021
C8	C9	1.505920
C8	C12	1.479048
C9	H25	1.085663
C9	C13	1.475040
C10	H26	1.091893
C10	H28	1.089409
C10	H27	1.092182
C11	H30	1.089144
C11	H31	1.091890
C11	H29	1.093004
C12	H32	1.086482
C12	C14	1.336612
C14	C15	1.499348
C14	C16	1.498306
C15	H33	1.093478
C15	H34	1.093398
C15	H35	1.090114
C16	H38	1.087983
C16	H37	1.092703
C16	H36	1.092888
C17	H40	1.089567
C17	H39	1.087389
C18	C20	1.505870
C20	H42	1.094106
C20	H41	1.092720
C21	H44	1.090225
C21	C22	1.461454
C21	H43	1.092204
C22	C23	1.200983
C23	H45	1.067068

Solvation input


CPCM Dielectric	-0.04320335Eh
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	-1071.54694289	Eh
Nuclear Repulsion	1957.12595046	Eh
Electronic Energy	-3028.67289335	Eh
One Electron Energy	-5346.83742679	Eh
Two Electron Energy	2318.16453343	Eh
Potential Energy	-2138.42035774	Eh
Kinetic Energy	1066.87341485	Eh
Virial Ratio	2.00438058
Dispersion correction	-0.022073504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.48409	34.34096	-0.14312
y	-0.31414	0.47909	0.16495
z	-5.03766	3.52627	-1.51140
μ [Debye]			3.88156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54694289	Eh
Final Single Point Energy	-1071.5690164
CPCM Dielectric	-0.04320335	Eh
Nuclear Repulsion	1957.12595046	Eh
Dispersion correction	-0.022073504	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License