Imiprothrin_RR_CONF260_octanol

Title:	Imiprothrin_RR_CONF260_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411782
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_CONF260_octanol
O	0.061394	0.259838	-0.222722
O	-1.243117	1.550378	-1.487071
O	1.697529	-2.296098	-1.657016
O	3.272038	1.299656	0.658214
N	2.237907	-0.298665	-0.659570
N	3.994632	-0.885098	0.540405
C	-2.976847	1.549939	1.163502
C	-3.601942	0.690079	0.106665
C	-2.141257	0.487859	0.465410
C	-3.293001	1.292599	2.617206
C	-2.750545	3.011616	0.863883
C	-4.570928	-0.384773	0.395247
C	-1.103279	0.840072	-0.519645
C	-5.682616	-0.615546	-0.310126
C	-6.592719	-1.756617	0.027965
C	-6.094299	0.231041	-1.487111
C	1.146505	0.489972	-1.117985
C	2.403572	-1.630802	-0.943476
C	3.202904	0.165484	0.245050
C	3.633252	-2.070031	-0.193867
C	5.196279	-0.789908	1.328336
C	6.405561	-0.771128	0.506416
C	7.396695	-0.772630	-0.171539
H	-3.751547	1.200088	-0.839557
H	-1.907162	-0.378480	1.074630
H	-2.529102	1.735871	3.259144
H	-4.250048	1.746689	2.883248
H	-3.349798	0.232686	2.862520
H	-3.600312	3.595554	1.223699
H	-1.859961	3.382270	1.376401
H	-2.640086	3.222430	-0.197733
H	-4.342043	-1.041452	1.229353
H	-7.601711	-1.404144	0.258579
H	-6.693127	-2.439390	-0.820431
H	-6.233991	-2.332890	0.881132
H	-6.186567	1.286244	-1.223587
H	-5.375777	0.169144	-2.307496
H	-7.058610	-0.086191	-1.883872
H	0.885125	0.190307	-2.132545
H	1.434958	1.540422	-1.118660
H	3.402190	-2.910967	0.464324
H	4.412668	-2.384050	-0.894407
H	5.238154	-1.634691	2.019530
H	5.146738	0.111156	1.940482
H	8.277883	-0.757440	-0.773464

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	1.334653
O1	C17	1.425455
O2	C13	1.208306
O3	C18	1.204265
O4	C19	1.209062
N5	C17	1.422410
N5	C19	1.401781
N5	C18	1.372092
N6	C21	1.440087
N6	C20	1.440075
N6	C19	1.348255
C7	C9	1.521038
C7	C10	1.509779
C7	C8	1.499002
C7	C11	1.509133
C8	C9	1.517627
C8	H24	1.085277
C8	C12	1.475642
C9	H25	1.084663
C9	C13	1.473698
C10	H26	1.091841
C10	H27	1.092206
C10	H28	1.089413
C11	H31	1.087967
C11	H29	1.092042
C11	H30	1.092336
C12	H32	1.085978
C12	C14	1.336659
C14	C15	1.498211
C14	C16	1.507145
C15	H33	1.093382
C15	H35	1.090262
C15	H34	1.093635
C16	H37	1.092308
C16	H38	1.089932
C16	H36	1.091518
C17	H39	1.089702
C17	H40	1.089335
C18	C20	1.505639
C20	H42	1.094008
C20	H41	1.092602
C21	C22	1.462282
C21	H43	1.092319
C21	H44	1.090456
C22	C23	1.200821
C23	H45	1.067257

Solvation input


CPCM Dielectric	-0.04046313Eh
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	-1071.54838462	Eh
Nuclear Repulsion	1875.67845400	Eh
Electronic Energy	-2947.22683862	Eh
One Electron Energy	-5183.61100467	Eh
Two Electron Energy	2236.38416605	Eh
Potential Energy	-2138.40174420	Eh
Kinetic Energy	1066.85335957	Eh
Virial Ratio	2.00440082
Dispersion correction	-0.019487833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.83553	36.69769	0.86216
y	2.91828	-4.25254	-1.33426
z	6.91535	-5.62613	1.28922
μ [Debye]			5.20022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54838462	Eh
Final Single Point Energy	-1071.56787245
CPCM Dielectric	-0.04046313	Eh
Nuclear Repulsion	1875.678454	Eh
Dispersion correction	-0.019487833	Eh

Report data

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