Imiprothrin_RR_CONF298_water

Title:	Imiprothrin_RR_CONF298_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460675
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_CONF298_water
O	0.055537	0.893255	1.167814
O	-0.454134	2.953244	0.441301
O	2.624073	-1.320566	2.093747
O	2.136793	1.792219	-1.183447
N	2.302105	0.502291	0.728317
N	3.449152	-0.100935	-1.066893
C	-2.028074	0.090884	-1.000725
C	-2.490949	-0.184833	0.394467
C	-1.985283	1.204222	0.035756
C	-3.028698	0.290500	-2.113759
C	-0.754614	-0.562258	-1.483432
C	-3.913239	-0.368336	0.750174
C	-0.733741	1.781811	0.549683
C	-4.381625	-0.865658	1.899701
C	-5.856093	-1.017752	2.123703
C	-3.530510	-1.301419	3.053124
C	1.379953	1.248738	1.527118
C	2.793839	-0.737639	1.051219
C	2.586618	0.829638	-0.600905
C	3.576979	-1.204275	-0.143222
C	3.695115	-0.272109	-2.480667
C	2.685630	-1.112127	-3.121757
C	1.852811	-1.818985	-3.621575
H	-1.791907	-0.774275	0.976245
H	-2.744843	1.965081	-0.105334
H	-3.905972	0.857431	-1.805373
H	-2.566077	0.833696	-2.939613
H	-3.369188	-0.671436	-2.501563
H	-1.002120	-1.471448	-2.035070
H	-0.214402	0.094952	-2.166900
H	-0.079472	-0.851434	-0.680310
H	-4.641320	-0.065661	0.003866
H	-6.439817	-0.707039	1.257333
H	-6.112206	-2.056431	2.348475
H	-6.185218	-0.427508	2.982843
H	-2.465426	-1.141644	2.901495
H	-3.817930	-0.761815	3.958680
H	-3.683115	-2.361618	3.268741
H	1.566566	2.312964	1.408118
H	1.524783	0.980140	2.570171
H	4.616003	-1.404733	0.124020
H	3.137309	-2.126255	-0.534687
H	4.682488	-0.716619	-2.610149
H	3.732463	0.707098	-2.957208
H	1.115211	-2.445775	-4.070475

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	1.339618
O1	C17	1.417584
O2	C13	1.209207
O3	C18	1.206436
O4	C19	1.211718
N5	C17	1.430255
N5	C19	1.398190
N5	C18	1.372405
N6	C19	1.351694
N6	C21	1.445183
N6	C20	1.444599
C7	C11	1.510398
C7	C10	1.509947
C7	C8	1.495605
C7	C9	1.521724
C8	C9	1.521133
C8	C12	1.477535
C8	H24	1.083775
C9	C13	1.471084
C9	H25	1.084317
C10	H26	1.089092
C10	H27	1.091382
C10	H28	1.091626
C11	H29	1.091875
C11	H31	1.088322
C11	H30	1.091276
C12	H32	1.085675
C12	C14	1.337209
C14	C15	1.499122
C14	C16	1.498222
C15	H34	1.093147
C15	H33	1.089896
C15	H35	1.093084
C16	H38	1.092612
C16	H36	1.087623
C16	H37	1.092618
C17	H40	1.086775
C17	H39	1.086997
C18	C20	1.502580
C20	H42	1.093893
C20	H41	1.091409
C21	C22	1.461399
C21	H43	1.090532
C21	H44	1.089648
C22	C23	1.201272
C23	H45	1.066973

Solvation input


CPCM Dielectric	-0.05441183Eh
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	-1071.53954726	Eh
Nuclear Repulsion	2002.93548267	Eh
Electronic Energy	-3074.47502993	Eh
One Electron Energy	-5438.21169000	Eh
Two Electron Energy	2363.73666007	Eh
Potential Energy	-2138.40839237	Eh
Kinetic Energy	1066.86884511	Eh
Virial Ratio	2.00437795
Dispersion correction	-0.023852567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.76296	27.58676	0.82380
y	-10.59752	8.28291	-2.31461
z	-0.32212	-0.38125	-0.70337
μ [Debye]			6.49566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53954726	Eh
Final Single Point Energy	-1071.56339982
CPCM Dielectric	-0.05441183	Eh
Nuclear Repulsion	2002.93548267	Eh
Dispersion correction	-0.023852567	Eh

Report data

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