Imiprothrin_RR_CONF21_water

Title:	Imiprothrin_RR_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418523
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_CONF21_water
O	0.210019	1.456995	1.194086
O	0.071104	-0.771162	1.344571
O	3.159068	-0.999096	1.892373
O	1.939388	2.166887	-1.149743
N	2.410178	0.785799	0.643165
N	3.374401	0.368142	-1.305630
C	-2.123617	0.236031	-0.886863
C	-2.667862	-0.661737	0.178445
C	-1.807345	0.508836	0.575555
C	-3.035373	1.233952	-1.555173
C	-1.035009	-0.283116	-1.794342
C	-4.111035	-0.690668	0.533450
C	-0.440444	0.291150	1.080719
C	-4.589003	-0.991365	1.743786
C	-6.061517	-1.034461	2.014270
C	-3.715733	-1.305309	2.919242
C	1.567220	1.443942	1.599008
C	3.084274	-0.391372	0.852826
C	2.515155	1.206868	-0.684462
C	3.718639	-0.750124	-0.461382
C	3.452280	0.276689	-2.745712
C	2.478208	-0.665096	-3.293004
C	1.681770	-1.459666	-3.714567
H	-2.161986	-1.621670	0.250916
H	-2.304619	1.378273	0.993014
H	-3.778220	1.646680	-0.872674
H	-2.456667	2.068415	-1.955191
H	-3.567326	0.772277	-2.389524
H	-0.406064	-1.034797	-1.318236
H	-1.474783	-0.743912	-2.680995
H	-0.390989	0.530135	-2.134249
H	-4.818172	-0.479903	-0.263926
H	-6.367337	-2.025591	2.358728
H	-6.334410	-0.335058	2.808576
H	-6.649487	-0.788029	1.130340
H	-3.883029	-0.586177	3.725368
H	-3.962154	-2.287601	3.330010
H	-2.653306	-1.299772	2.681755
H	1.845373	2.490521	1.689067
H	1.697715	0.960834	2.566427
H	4.797678	-0.873322	-0.354556
H	3.298469	-1.692128	-0.827022
H	4.460851	-0.031444	-3.023784
H	3.304140	1.267604	-3.174296
H	0.972434	-2.160821	-4.093450

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	1.339832
O1	C17	1.416378
O2	C13	1.208224
O3	C18	1.206474
O4	C19	1.212283
N5	C17	1.434352
N5	C19	1.396751
N5	C18	1.372623
N6	C21	1.445083
N6	C19	1.351893
N6	C20	1.442835
C7	C11	1.509337
C7	C10	1.507907
C7	C9	1.520893
C7	C8	1.495684
C8	H24	1.087490
C8	C12	1.486477
C8	C9	1.506130
C9	C13	1.473430
C9	H25	1.085115
C10	H26	1.089941
C10	H27	1.091441
C10	H28	1.091906
C11	H30	1.091736
C11	H29	1.089621
C11	H31	1.091639
C12	C14	1.335584
C12	H32	1.086404
C14	C15	1.497770
C14	C16	1.497617
C15	H33	1.092939
C15	H35	1.089848
C15	H34	1.092958
C16	H36	1.093150
C16	H37	1.092864
C16	H38	1.088661
C17	H40	1.089184
C17	H39	1.086650
C18	C20	1.502752
C20	H42	1.094352
C20	H41	1.091290
C21	H44	1.089744
C21	H43	1.090635
C21	C22	1.461268
C22	C23	1.201403
C23	H45	1.066925

Solvation input


CPCM Dielectric	-0.05111321Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.53878984	Eh
Nuclear Repulsion	2013.13350528	Eh
Electronic Energy	-3084.67229512	Eh
One Electron Energy	-5459.34132956	Eh
Two Electron Energy	2374.66903444	Eh
Potential Energy	-2138.41112733	Eh
Kinetic Energy	1066.87233748	Eh
Virial Ratio	2.00437396
Dispersion correction	-0.024378034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.99773	29.36499	0.36727
y	-4.80334	4.90103	0.09769
z	-1.27965	0.10491	-1.17474
μ [Debye]			3.13830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53878984	Eh
Final Single Point Energy	-1071.56316788
CPCM Dielectric	-0.05111321	Eh
Nuclear Repulsion	2013.13350528	Eh
Dispersion correction	-0.024378034	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License