Imiprothrin_RR_CONF29_water

Title:	Imiprothrin_RR_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460672
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_CONF29_water
O	0.413089	1.537490	1.369266
O	-0.109877	-0.638060	1.361215
O	1.880708	2.234038	-1.204492
O	2.894420	-1.452327	1.273862
N	2.297742	0.578298	0.329656
N	2.815029	-1.111979	-1.002577
C	-2.365271	0.859700	-0.430294
C	-2.930380	0.053621	0.705617
C	-1.807688	1.010991	0.978024
C	-3.154127	2.030468	-0.957471
C	-1.555997	0.154022	-1.490315
C	-4.277143	0.329826	1.268136
C	-0.450549	0.516459	1.264847
C	-5.398305	-0.290369	0.890822
C	-6.719264	0.033139	1.518530
C	-5.440424	-1.340469	-0.175602
C	1.793158	1.238036	1.499007
C	2.233084	1.111939	-0.930344
C	2.694453	-0.764302	0.298149
C	2.682885	0.032154	-1.872358
C	3.523006	-2.300319	-1.418084
C	4.955469	-2.071219	-1.593338
C	6.126957	-1.857482	-1.750393
H	-2.640568	-0.993483	0.687969
H	-2.057117	1.948978	1.464396
H	-2.495414	2.746610	-1.452012
H	-3.888621	1.695324	-1.692928
H	-3.690794	2.560494	-0.171400
H	-2.211633	-0.171222	-2.300249
H	-0.809295	0.823122	-1.924092
H	-1.040713	-0.730779	-1.119148
H	-4.341726	1.093415	2.038046
H	-7.436138	0.373137	0.766846
H	-7.159063	-0.852230	1.984830
H	-6.635005	0.808162	2.280010
H	-6.121858	-1.042784	-0.976573
H	-4.468361	-1.538188	-0.624809
H	-5.826882	-2.282648	0.221413
H	2.281954	2.199462	1.630009
H	1.997266	0.617278	2.370061
H	1.947494	-0.128221	-2.662161
H	3.633226	0.313868	-2.336289
H	3.091925	-2.653285	-2.355792
H	3.353020	-3.088928	-0.685649
H	7.169851	-1.683603	-1.895840

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	1.341372
O1	C17	1.418131
O2	C13	1.207584
O3	C18	1.207656
O4	C19	1.210529
N5	C18	1.369873
N5	C17	1.434309
N5	C19	1.400338
N6	C20	1.443268
N6	C21	1.444309
N6	C19	1.351779
C7	C10	1.506953
C7	C9	1.522218
C7	C11	1.508824
C7	C8	1.503132
C8	C12	1.485425
C8	H24	1.086614
C8	C9	1.500400
C9	H25	1.085630
C9	C13	1.472636
C10	H26	1.091482
C10	H28	1.089425
C10	H27	1.092108
C11	H31	1.089108
C11	H29	1.091620
C11	H30	1.092438
C12	H32	1.086278
C12	C14	1.335669
C14	C15	1.497868
C14	C16	1.497246
C15	H34	1.093040
C15	H33	1.092948
C15	H35	1.089776
C16	H38	1.093011
C16	H37	1.088938
C16	H36	1.092942
C17	H40	1.088915
C17	H39	1.086473
C18	C20	1.501881
C20	H42	1.094414
C20	H41	1.091013
C21	H44	1.089615
C21	C22	1.461216
C21	H43	1.090739
C22	C23	1.201139
C23	H45	1.067247

Solvation input


CPCM Dielectric	-0.05264393Eh
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	-1071.53909046	Eh
Nuclear Repulsion	1974.14696892	Eh
Electronic Energy	-3045.68605938	Eh
One Electron Energy	-5380.97881003	Eh
Two Electron Energy	2335.29275066	Eh
Potential Energy	-2138.41274991	Eh
Kinetic Energy	1066.87365945	Eh
Virial Ratio	2.00437299
Dispersion correction	-0.023259547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.54738	34.22402	-0.32336
y	-0.24918	0.39632	0.14715
z	-6.44105	4.60553	-1.83552
μ [Debye]			4.75210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53909046	Eh
Final Single Point Energy	-1071.56235
CPCM Dielectric	-0.05264393	Eh
Nuclear Repulsion	1974.14696892	Eh
Dispersion correction	-0.023259547	Eh

Report data

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