Imiprothrin_RS_CONF26_octanol

Title:	Imiprothrin_RS_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460770
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_RS_CONF26_octanol
O	0.946943	1.078133	-0.430127
O	2.334815	2.227057	-1.733418
O	-0.974735	2.262782	2.006880
O	-2.081607	0.261000	-1.932062
N	-1.280812	1.465589	-0.123962
N	-3.132545	0.293872	0.118031
C	3.574015	0.033912	0.845699
C	2.955521	-1.038079	0.015801
C	3.184054	0.340955	-0.594116
C	5.061614	-0.042370	1.097360
C	2.820114	0.648944	1.999077
C	1.619665	-1.616644	0.314336
C	2.136665	1.302826	-0.976763
C	0.812967	-2.185118	-0.583866
C	-0.497231	-2.793532	-0.186295
C	1.115069	-2.225653	-2.049147
C	-0.104213	1.984023	-0.735726
C	-1.601744	1.625403	1.198993
C	-2.178131	0.610857	-0.777386
C	-2.872764	0.848829	1.420565
C	-4.248392	-0.571319	-0.163138
C	-4.134547	-1.869243	0.497842
C	-4.052480	-2.930284	1.054839
H	3.663874	-1.759569	-0.385001
H	4.023769	0.407332	-1.276746
H	5.482201	0.949605	1.274381
H	5.269935	-0.652358	1.979119
H	5.596564	-0.484909	0.255947
H	3.148027	1.677168	2.164178
H	1.740388	0.664004	1.875183
H	3.031651	0.090191	2.913317
H	1.305067	-1.603224	1.354226
H	-1.318417	-2.360740	-0.762999
H	-0.514494	-3.867391	-0.393246
H	-0.714016	-2.652419	0.872833
H	0.370188	-1.645762	-2.602116
H	2.097186	-1.828064	-2.299323
H	1.058653	-3.246804	-2.434953
H	0.107224	2.975236	-0.334264
H	-0.263382	2.060145	-1.810561
H	-2.715809	0.077447	2.179931
H	-3.675743	1.508201	1.760219
H	-4.320489	-0.709227	-1.242264
H	-5.173214	-0.082813	0.152696
H	-3.978789	-3.876670	1.542407

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	1.328434
O1	C17	1.420900
O2	C13	1.210782
O3	C18	1.205020
O4	C19	1.210369
N5	C19	1.400968
N5	C17	1.423873
N5	C18	1.370674
N6	C20	1.439465
N6	C19	1.346535
N6	C21	1.439696
C7	C9	1.522962
C7	C11	1.508944
C7	C8	1.490111
C7	C10	1.510663
C8	C12	1.486059
C8	H24	1.087637
C8	C9	1.525110
C9	H25	1.084210
C9	C13	1.472630
C10	H28	1.090866
C10	H27	1.092237
C10	H26	1.091899
C11	H31	1.092148
C11	H30	1.086915
C11	H29	1.091801
C12	H32	1.086519
C12	C14	1.334425
C14	C16	1.496649
C14	C15	1.498282
C15	H33	1.092814
C15	H34	1.093755
C15	H35	1.090257
C16	H36	1.094027
C16	H37	1.088678
C16	H38	1.093059
C17	H40	1.089220
C17	H39	1.090129
C18	C20	1.505873
C20	H42	1.093120
C20	H41	1.093756
C21	H44	1.092559
C21	H43	1.090289
C21	C22	1.460980
C22	C23	1.201161
C23	H45	1.067145

Solvation input


CPCM Dielectric	-0.04083001Eh
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	-1071.54279668	Eh
Nuclear Repulsion	2055.21144645	Eh
Electronic Energy	-3126.75424313	Eh
One Electron Energy	-5542.67876718	Eh
Two Electron Energy	2415.92452405	Eh
Potential Energy	-2138.41578435	Eh
Kinetic Energy	1066.87298767	Eh
Virial Ratio	2.00437710
Dispersion correction	-0.026066726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.36941	-15.05597	-1.68657
y	-13.95079	12.65854	-1.29225
z	4.46391	-3.08351	1.38040
μ [Debye]			6.44029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54279668	Eh
Final Single Point Energy	-1071.56886341
CPCM Dielectric	-0.04083001	Eh
Nuclear Repulsion	2055.21144645	Eh
Dispersion correction	-0.026066726	Eh

Report data

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