Imiprothrin_RS_CONF157_water

Title:	Imiprothrin_RS_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460797
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_RS_CONF157_water
O	0.140819	0.117570	0.048488
O	2.041360	1.223382	0.416767
O	-2.540336	-0.012607	2.203581
O	-2.037740	1.819846	-1.936774
N	-1.964158	1.018452	0.233043
N	-3.896047	1.016444	-0.834361
C	3.377505	-1.095416	-1.201927
C	3.413066	-1.528456	0.219721
C	2.094297	-1.042690	-0.386515
C	3.398563	-2.173967	-2.258982
C	4.076641	0.167229	-1.640824
C	4.140715	-0.767872	1.266977
C	1.479533	0.212631	0.060348
C	3.773914	-0.687785	2.548106
C	4.587566	0.073101	3.548452
C	2.525073	-1.313360	3.086287
C	-0.583377	1.264650	0.477543
C	-2.821192	0.397777	1.103728
C	-2.595102	1.333046	-0.977142
C	-4.155455	0.340657	0.412456
C	-4.846752	1.042135	-1.918015
C	-5.063027	-0.276136	-2.508898
C	-5.260080	-1.363925	-2.978539
H	3.402823	-2.605016	0.371235
H	1.377144	-1.822947	-0.611385
H	2.887859	-3.078693	-1.927549
H	2.914515	-1.833041	-3.175946
H	4.426929	-2.444229	-2.506181
H	3.565296	0.611047	-2.496644
H	4.152763	0.926377	-0.867666
H	5.092357	-0.075822	-1.958404
H	5.054284	-0.267116	0.958967
H	5.460371	0.544240	3.096977
H	3.988681	0.854506	4.023246
H	4.933737	-0.580927	4.352770
H	2.015056	-1.948657	2.364535
H	2.744796	-1.918292	3.969260
H	1.820787	-0.542173	3.410499
H	-0.434872	1.438696	1.542988
H	-0.278420	2.153103	-0.073023
H	-4.459411	-0.699966	0.267352
H	-4.922142	0.844132	1.004907
H	-4.496726	1.741263	-2.677228
H	-5.795148	1.435814	-1.548378
H	-5.433875	-2.327896	-3.402319

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	1.342137
O1	C17	1.422793
O2	C13	1.210083
O3	C18	1.207051
O4	C19	1.211825
N5	C17	1.423710
N5	C19	1.400574
N5	C18	1.370342
N6	C19	1.346507
N6	C21	1.441807
N6	C20	1.441712
C7	C9	1.521282
C7	C10	1.510325
C7	C8	1.486564
C7	C11	1.508540
C8	C9	1.530569
C8	H24	1.087218
C8	C12	1.484825
C9	C13	1.467465
C9	H25	1.083363
C10	H28	1.091643
C10	H27	1.091493
C10	H26	1.090502
C11	H30	1.086220
C11	H31	1.091609
C11	H29	1.091273
C12	C14	1.335009
C12	H32	1.086386
C14	C15	1.497220
C14	C16	1.496859
C15	H35	1.092938
C15	H34	1.093017
C15	H33	1.089766
C16	H36	1.088414
C16	H37	1.092640
C16	H38	1.093555
C17	H39	1.089733
C17	H40	1.088793
C18	C20	1.503788
C20	H42	1.091922
C20	H41	1.093774
C21	H43	1.089818
C21	H44	1.091361
C21	C22	1.460738
C22	C23	1.201115
C23	H45	1.067255

Solvation input


CPCM Dielectric	-0.05094752Eh
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	-1071.53813461	Eh
Nuclear Repulsion	1932.13885843	Eh
Electronic Energy	-3003.67699304	Eh
One Electron Energy	-5297.15864710	Eh
Two Electron Energy	2293.48165406	Eh
Potential Energy	-2138.40320842	Eh
Kinetic Energy	1066.86507382	Eh
Virial Ratio	2.00438018
Dispersion correction	-0.021100380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.32038	-28.23462	-1.91424
y	-9.21249	8.19020	-1.02229
z	4.28327	-4.54775	-0.26448
μ [Debye]			5.55679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53813461	Eh
Final Single Point Energy	-1071.55923499
CPCM Dielectric	-0.05094752	Eh
Nuclear Repulsion	1932.13885843	Eh
Dispersion correction	-0.021100380	Eh

Report data

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