Imiprothrin_RR_CONF224_water

Title:	Imiprothrin_RR_CONF224_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460660
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_CONF224_water
O	0.412877	1.059740	0.736583
O	-0.674831	2.305652	-0.783007
O	1.575693	0.224336	-2.180453
O	3.730572	0.144253	1.827522
N	2.512536	0.516647	-0.107813
N	4.100006	-1.020197	-0.125686
C	-3.077625	1.504862	1.129034
C	-3.176821	0.812097	-0.196011
C	-1.876498	0.749235	0.578527
C	-3.734457	0.893688	2.342099
C	-3.086438	3.013218	1.152001
C	-3.957050	-0.427450	-0.387636
C	-0.690004	1.461921	0.080292
C	-4.886313	-0.642411	-1.324881
C	-5.601792	-1.957488	-1.405726
C	-5.307119	0.355931	-2.359825
C	1.678349	1.579141	0.361311
C	2.377626	-0.083397	-1.331615
C	3.488627	-0.116040	0.669467
C	3.403341	-1.180966	-1.380312
C	4.972758	-2.042185	0.402740
C	4.245157	-3.192568	0.934422
C	3.635645	-4.131048	1.370752
H	-3.152627	1.488293	-1.043812
H	-1.659097	-0.183667	1.087382
H	-3.269638	1.268588	3.255561
H	-4.792332	1.161486	2.376265
H	-3.665745	-0.193035	2.360134
H	-2.713099	3.461253	0.233654
H	-4.109501	3.367277	1.291533
H	-2.491952	3.396451	1.983599
H	-3.747823	-1.234335	0.308849
H	-5.259446	-2.661443	-0.647547
H	-6.679659	-1.824530	-1.281898
H	-5.460455	-2.421199	-2.385564
H	-6.384641	0.528715	-2.304113
H	-4.815498	1.322108	-2.269108
H	-5.111141	-0.025807	-3.364983
H	1.590986	2.341581	-0.409106
H	2.136396	2.020692	1.242559
H	2.905091	-2.151881	-1.457788
H	4.064148	-1.062757	-2.240502
H	5.605635	-1.607766	1.176685
H	5.642602	-2.365983	-0.394606
H	3.098163	-4.968214	1.757205

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	1.344922
O1	C17	1.418459
O2	C13	1.207227
O3	C18	1.207610
O4	C19	1.211355
N5	C19	1.399003
N5	C18	1.369651
N5	C17	1.429979
N6	C19	1.350390
N6	C21	1.444088
N6	C20	1.444048
C7	C9	1.522083
C7	C8	1.498502
C7	C11	1.508557
C7	C10	1.508804
C8	C9	1.514827
C8	H24	1.084709
C8	C12	1.477144
C9	C13	1.471029
C9	H25	1.084667
C10	H26	1.091338
C10	H27	1.091780
C10	H28	1.089042
C11	H30	1.091552
C11	H29	1.087878
C11	H31	1.091713
C12	C14	1.337223
C12	H32	1.086246
C14	C16	1.498290
C14	C15	1.499291
C15	H35	1.093200
C15	H34	1.093073
C15	H33	1.089765
C16	H38	1.092920
C16	H36	1.092708
C16	H37	1.087851
C17	H40	1.086910
C17	H39	1.087423
C18	C20	1.503037
C20	H42	1.091131
C20	H41	1.094044
C21	H43	1.090066
C21	C22	1.461325
C21	H44	1.090549
C22	C23	1.201097
C23	H45	1.067277

Solvation input


CPCM Dielectric	-0.05328025Eh
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	-1071.54083525	Eh
Nuclear Repulsion	1906.00900072	Eh
Electronic Energy	-2977.54983597	Eh
One Electron Energy	-5244.83136178	Eh
Two Electron Energy	2267.28152580	Eh
Potential Energy	-2138.39900824	Eh
Kinetic Energy	1066.85817299	Eh
Virial Ratio	2.00438921
Dispersion correction	-0.019963512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.50066	36.08272	0.58206
y	-1.01597	-0.64377	-1.65974
z	-0.50783	0.52764	0.01981
μ [Debye]			4.47090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54083525	Eh
Final Single Point Energy	-1071.56079876
CPCM Dielectric	-0.05328025	Eh
Nuclear Repulsion	1906.00900072	Eh
Dispersion correction	-0.019963512	Eh

Report data

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