Imiprothrin_RR_CONF135_octanol

Title:	Imiprothrin_RR_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411826
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_CONF135_octanol
O	0.490768	1.467272	1.152500
O	-0.136694	1.622047	-0.988040
O	2.885743	1.526328	-1.936071
O	2.114840	-1.064189	1.734105
N	2.356851	0.516877	0.064757
N	2.774568	-1.598693	-0.408281
C	-2.997921	1.976557	0.257471
C	-2.823409	0.538956	-0.122822
C	-1.766733	1.216932	0.725025
C	-3.993520	2.329192	1.335460
C	-2.896218	3.026706	-0.820389
C	-3.627950	-0.549930	0.481358
C	-0.424757	1.461203	0.172198
C	-4.578970	-1.251275	-0.142069
C	-5.315057	-2.350875	0.561427
C	-4.997667	-1.019870	-1.561263
C	1.854507	1.632726	0.808462
C	2.781101	0.549660	-1.239451
C	2.393573	-0.778255	0.592250
C	3.114982	-0.873838	-1.605037
C	3.064900	-2.997191	-0.226660
C	4.492128	-3.256193	-0.046450
C	5.667157	-3.468554	0.083283
H	-2.532971	0.389640	-1.158587
H	-1.770642	0.954588	1.777495
H	-5.001903	2.380656	0.919124
H	-4.009888	1.605217	2.149885
H	-3.764309	3.305729	1.766373
H	-2.490683	3.960915	-0.426107
H	-2.280459	2.720802	-1.662854
H	-3.893497	3.242112	-1.209759
H	-3.416790	-0.788470	1.520011
H	-5.183084	-3.304915	0.043723
H	-4.979827	-2.479515	1.590774
H	-6.390858	-2.156623	0.578671
H	-6.064254	-0.784376	-1.609267
H	-4.461238	-0.206692	-2.047334
H	-4.856527	-1.922154	-2.162182
H	2.022424	2.539477	0.228022
H	2.376598	1.719755	1.758158
H	2.527143	-1.196335	-2.467917
H	4.175704	-0.958784	-1.859320
H	2.698291	-3.551104	-1.093540
H	2.506860	-3.365660	0.634933
H	6.711299	-3.648817	0.211587

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	1.416164
O1	C13	1.341348
O2	C13	1.206235
O3	C18	1.204205
O4	C19	1.209662
N5	C19	1.398915
N5	C18	1.371868
N5	C17	1.431980
N6	C19	1.348828
N6	C21	1.439818
N6	C20	1.439973
C7	C10	1.509182
C7	C8	1.497255
C7	C11	1.508290
C7	C9	1.520349
C8	H24	1.086029
C8	C12	1.482563
C8	C9	1.514946
C9	H25	1.084681
C9	C13	1.471797
C10	H28	1.091718
C10	H26	1.092163
C10	H27	1.089815
C11	H31	1.092050
C11	H29	1.092091
C11	H30	1.087421
C12	H32	1.086411
C12	C14	1.336033
C14	C16	1.497654
C14	C15	1.498616
C15	H33	1.093447
C15	H34	1.090176
C15	H35	1.093334
C16	H38	1.093225
C16	H36	1.093330
C16	H37	1.088705
C17	H39	1.089635
C17	H40	1.087233
C18	C20	1.507142
C20	H42	1.094078
C20	H41	1.092758
C21	C22	1.461690
C21	H44	1.090651
C21	H43	1.092109
C22	C23	1.201092
C23	H45	1.067328

Solvation input


CPCM Dielectric	-0.04270852Eh
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	-1071.54713378	Eh
Nuclear Repulsion	1939.49732031	Eh
Electronic Energy	-3011.04445409	Eh
One Electron Energy	-5311.70871424	Eh
Two Electron Energy	2300.66426015	Eh
Potential Energy	-2138.41872240	Eh
Kinetic Energy	1066.87158863	Eh
Virial Ratio	2.00438248
Dispersion correction	-0.020868437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.51324	35.11838	-0.39486
y	-1.03167	-0.22143	-1.25310
z	-1.26393	1.11274	-0.15119
μ [Debye]			3.36157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54713378	Eh
Final Single Point Energy	-1071.56800221
CPCM Dielectric	-0.04270852	Eh
Nuclear Repulsion	1939.49732031	Eh
Dispersion correction	-0.020868437	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License