Imiprothrin_RR_CONF325_octanol

Title:	Imiprothrin_RR_CONF325_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460608
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF325_octanol
O	-0.051253	0.896556	0.625713
O	-0.571676	2.349990	2.231840
O	2.281894	1.738086	-1.631695
O	2.059642	-1.796226	1.235823
N	2.047846	0.192748	0.051519
N	2.901208	-1.605766	-0.900823
C	-2.690753	1.987645	-0.624851
C	-2.782062	0.561314	-0.197844
C	-2.294164	1.597605	0.793802
C	-3.955319	2.805238	-0.732157
C	-1.641448	2.395282	-1.630646
C	-4.087279	-0.116147	0.023788
C	-0.910130	1.666074	1.293525
C	-4.315498	-1.058323	0.942148
C	-5.660594	-1.704010	1.080325
C	-3.273749	-1.542356	1.903044
C	1.323442	0.981647	0.988267
C	2.438636	0.628626	-1.188533
C	2.319666	-1.170340	0.234711
C	3.092602	-0.549964	-1.861109
C	3.444725	-2.929066	-1.070797
C	4.904874	-2.944541	-1.006469
C	6.105371	-2.947022	-0.971558
H	-1.999571	-0.078089	-0.598019
H	-3.004847	1.903725	1.553568
H	-4.691924	2.543054	0.027292
H	-3.733372	3.868502	-0.622311
H	-4.421862	2.667106	-1.710048
H	-2.070467	2.377833	-2.634778
H	-1.291913	3.412910	-1.444514
H	-0.773139	1.739891	-1.642871
H	-4.902288	0.168814	-0.636113
H	-6.056458	-1.571552	2.090849
H	-6.387955	-1.296287	0.378075
H	-5.598799	-2.782602	0.913016
H	-3.561683	-1.313672	2.933113
H	-3.174862	-2.629744	1.848273
H	-2.289415	-1.110530	1.728600
H	1.676104	2.011633	0.942456
H	1.486086	0.591594	1.992144
H	2.610323	-0.765383	-2.817689
H	4.150068	-0.339202	-2.047940
H	3.118776	-3.331889	-2.032504
H	3.028746	-3.581014	-0.302217
H	7.171871	-2.962130	-0.946316

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	1.424244
O1	C13	1.332592
O2	C13	1.209433
O3	C18	1.204932
O4	C19	1.208955
N5	C18	1.371290
N5	C17	1.422891
N5	C19	1.401947
N6	C19	1.348045
N6	C20	1.439965
N6	C21	1.440633
C7	C11	1.509580
C7	C10	1.509669
C7	C8	1.491674
C7	C9	1.523808
C8	C9	1.515026
C8	H24	1.086862
C8	C12	1.487167
C9	H25	1.084446
C9	C13	1.473079
C10	H27	1.091722
C10	H28	1.092252
C10	H26	1.089995
C11	H30	1.091965
C11	H29	1.092082
C11	H31	1.087956
C12	H32	1.086698
C12	C14	1.335352
C14	C15	1.498428
C14	C16	1.497615
C15	H33	1.093349
C15	H34	1.090159
C15	H35	1.093239
C16	H38	1.088953
C16	H37	1.093248
C16	H36	1.093730
C17	H39	1.089651
C17	H40	1.089203
C18	C20	1.506355
C20	H42	1.094331
C20	H41	1.092723
C21	H43	1.092424
C21	C22	1.461647
C21	H44	1.090316
C22	C23	1.201007
C23	H45	1.066906

Solvation input


CPCM Dielectric	-0.04050650Eh
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	-1071.54603843	Eh
Nuclear Repulsion	1945.82741280	Eh
Electronic Energy	-3017.37345123	Eh
One Electron Energy	-5323.52222579	Eh
Two Electron Energy	2306.14877456	Eh
Potential Energy	-2138.40647436	Eh
Kinetic Energy	1066.86043593	Eh
Virial Ratio	2.00439195
Dispersion correction	-0.021724626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.86445	29.20258	0.33812
y	-0.58071	-0.99361	-1.57432
z	-2.81691	0.80335	-2.01356
μ [Debye]			6.55333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54603843	Eh
Final Single Point Energy	-1071.56776306
CPCM Dielectric	-0.0405065	Eh
Nuclear Repulsion	1945.8274128	Eh
Dispersion correction	-0.021724626	Eh

Report data

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