Imiprothrin_RS_CONF1_water

Title:	Imiprothrin_RS_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411570
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_RS_CONF1_water
O	0.895902	1.816043	-0.987805
O	1.227657	1.118658	1.109185
O	-1.506455	2.212190	2.041066
O	-1.711163	0.828039	-2.301979
N	-1.338029	1.740767	-0.208888
N	-2.949193	0.250252	-0.443986
C	3.878874	-0.134919	0.080468
C	2.838451	-1.131046	-0.287026
C	2.650207	0.347951	-0.666688
C	5.143326	-0.123318	-0.747330
C	4.127946	0.232089	1.522421
C	1.960288	-1.791998	0.706362
C	1.559216	1.110334	-0.051959
C	0.761288	-2.295825	0.400776
C	-0.080365	-2.992773	1.422881
C	0.189626	-2.194892	-0.985627
C	-0.230508	2.571500	-0.583632
C	-1.854827	1.610591	1.054221
C	-1.988942	0.902280	-1.123080
C	-2.955428	0.590267	0.954821
C	-3.835241	-0.728747	-1.023791
C	-3.716716	-2.030729	-0.374927
C	-3.633632	-3.091284	0.182752
H	3.059005	-1.734572	-1.164345
H	2.802876	0.570694	-1.715688
H	5.866365	-0.837418	-0.348627
H	4.952476	-0.389977	-1.787543
H	5.608807	0.863831	-0.734472
H	4.494677	1.256967	1.598590
H	3.257697	0.141800	2.165544
H	4.902181	-0.421829	1.928368
H	2.330407	-1.892752	1.721864
H	0.429833	-3.085769	2.381684
H	-1.016503	-2.451826	1.588283
H	-0.359788	-3.994937	1.087047
H	0.698153	-2.877586	-1.672319
H	-0.868889	-2.455609	-1.004374
H	0.294987	-1.193251	-1.405936
H	0.000445	3.236909	0.246941
H	-0.494392	3.173494	-1.449251
H	-2.732464	-0.268584	1.594211
H	-3.908122	1.019430	1.274042
H	-3.607425	-0.818831	-2.086045
H	-4.869721	-0.383560	-0.952291
H	-3.558345	-4.037106	0.671518

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	1.346781
O1	C17	1.415228
O2	C13	1.207583
O3	C18	1.207124
O4	C19	1.213456
N5	C17	1.434278
N5	C19	1.400891
N5	C18	1.370938
N6	C19	1.344764
N6	C20	1.439552
N6	C21	1.442114
C7	C11	1.508629
C7	C10	1.511365
C7	C9	1.516914
C7	C8	1.486540
C8	C12	1.481502
C8	H24	1.087463
C8	C9	1.538509
C9	C13	1.466077
C9	H25	1.083200
C10	H28	1.091467
C10	H27	1.090676
C10	H26	1.091645
C11	H29	1.091177
C11	H30	1.085860
C11	H31	1.091715
C12	H32	1.085534
C12	C14	1.335974
C14	C16	1.503030
C14	C15	1.496267
C15	H34	1.093771
C15	H35	1.093249
C15	H33	1.090070
C16	H38	1.091350
C16	H36	1.093717
C16	H37	1.090311
C17	H39	1.089018
C17	H40	1.086889
C18	C20	1.504082
C20	H42	1.092570
C20	H41	1.093690
C21	C22	1.459531
C21	H44	1.092893
C21	H43	1.090137
C22	C23	1.201119
C23	H45	1.067305

Solvation input


CPCM Dielectric	-0.05356466Eh
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	-1071.53708982	Eh
Nuclear Repulsion	2070.15743440	Eh
Electronic Energy	-3141.69452422	Eh
One Electron Energy	-5573.47354907	Eh
Two Electron Energy	2431.77902485	Eh
Potential Energy	-2138.39575144	Eh
Kinetic Energy	1066.85866162	Eh
Virial Ratio	2.00438524
Dispersion correction	-0.026453691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.32485	-17.31476	-0.98990
y	-15.25190	14.16284	-1.08907
z	2.04930	-2.68481	-0.63550
μ [Debye]			4.07469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53708982	Eh
Final Single Point Energy	-1071.56354351
CPCM Dielectric	-0.05356466	Eh
Nuclear Repulsion	2070.1574344	Eh
Dispersion correction	-0.026453691	Eh

Report data

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