Imiprothrin_RR_CONF123_water

Title:	Imiprothrin_RR_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411727
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_CONF123_water
O	0.167075	0.674359	-1.072240
O	-0.745241	2.363075	0.095364
O	1.882423	1.004020	1.579211
O	3.423000	-0.293986	-2.504796
N	2.444831	0.616763	-0.610926
N	4.244010	-0.644845	-0.381079
C	-2.407683	-0.081932	1.228704
C	-3.258569	0.794535	0.361022
C	-1.933429	0.304863	-0.167040
C	-2.796224	-1.528031	1.407236
C	-1.764496	0.517690	2.453658
C	-4.512056	0.310581	-0.267411
C	-0.812588	1.240992	-0.344413
C	-5.744742	0.619621	0.144804
C	-6.955424	0.101987	-0.570154
C	-6.034552	1.484536	1.332944
C	1.395671	1.361480	-1.238554
C	2.586924	0.487876	0.744147
C	3.390717	-0.149218	-1.302620
C	3.765840	-0.418886	0.962542
C	5.198352	-1.682097	-0.692553
C	4.616664	-3.022038	-0.655860
C	4.144485	-4.126178	-0.626889
H	-3.262248	1.838039	0.661602
H	-1.965183	-0.501621	-0.891918
H	-1.934448	-2.121811	1.716581
H	-3.558865	-1.621726	2.183141
H	-3.195129	-1.971454	0.495579
H	-0.814156	0.030007	2.679548
H	-1.585045	1.587115	2.366344
H	-2.419806	0.370595	3.314240
H	-4.405805	-0.343675	-1.128033
H	-7.575602	0.925082	-0.934659
H	-6.694254	-0.525259	-1.422149
H	-7.587062	-0.484314	0.101988
H	-6.616738	2.362869	1.042784
H	-6.643637	0.939770	2.058648
H	-5.139837	1.829769	1.847803
H	1.606152	1.429060	-2.302717
H	1.356443	2.364959	-0.821613
H	4.516191	0.057647	1.595340
H	3.438801	-1.342859	1.448650
H	6.020897	-1.616942	0.020724
H	5.628377	-1.488102	-1.675189
H	3.721968	-5.105455	-0.595084

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	1.345565
O1	C17	1.417478
O2	C13	1.207067
O3	C18	1.208329
O4	C19	1.211292
N5	C17	1.431523
N5	C18	1.368585
N5	C19	1.399953
N6	C20	1.443960
N6	C19	1.350183
N6	C21	1.443495
C7	C10	1.507992
C7	C9	1.524017
C7	C8	1.498357
C7	C11	1.507895
C8	C12	1.483364
C8	H24	1.085939
C8	C9	1.508186
C9	H25	1.084838
C9	C13	1.471082
C10	H26	1.091296
C10	H27	1.091984
C10	H28	1.089435
C11	H30	1.087886
C11	H31	1.091636
C11	H29	1.091791
C12	C14	1.336017
C12	H32	1.086283
C14	C16	1.497913
C14	C15	1.498286
C15	H35	1.092927
C15	H34	1.089744
C15	H33	1.093147
C16	H38	1.088476
C16	H37	1.092886
C16	H36	1.092979
C17	H39	1.086882
C17	H40	1.087359
C18	C20	1.503249
C20	H42	1.094067
C20	H41	1.091120
C21	C22	1.461215
C21	H44	1.090013
C21	H43	1.090683
C22	C23	1.201215
C23	H45	1.067012

Solvation input


CPCM Dielectric	-0.05197151Eh
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	-1071.53986755	Eh
Nuclear Repulsion	1918.44721347	Eh
Electronic Energy	-2989.98708102	Eh
One Electron Energy	-5269.72160584	Eh
Two Electron Energy	2279.73452483	Eh
Potential Energy	-2138.39920523	Eh
Kinetic Energy	1066.85933769	Eh
Virial Ratio	2.00438720
Dispersion correction	-0.021080763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.60008	35.47016	0.87008
y	-3.81925	2.16081	-1.65844
z	10.94958	-10.14938	0.80020
μ [Debye]			5.17665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53986755	Eh
Final Single Point Energy	-1071.56094831
CPCM Dielectric	-0.05197151	Eh
Nuclear Repulsion	1918.44721347	Eh
Dispersion correction	-0.021080763	Eh

Report data

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