Imiprothrin_RR_CONF103_water

Title:	Imiprothrin_RR_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460627
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_CONF103_water
O	0.248593	1.156582	1.682824
O	-0.057151	-0.909158	0.876981
O	2.145042	2.717311	-0.079045
O	2.892322	-1.601584	1.166395
N	2.402996	0.648974	0.883891
N	3.584248	-0.400322	-0.669996
C	-1.972938	0.951904	-0.922988
C	-2.716691	-0.112070	-0.184560
C	-1.745160	0.763845	0.572098
C	-2.683435	2.224757	-1.311859
C	-0.898824	0.548899	-1.903918
C	-4.173585	-0.023396	0.090394
C	-0.466583	0.214521	1.046731
C	-4.820063	-0.746359	1.008736
C	-6.300746	-0.621438	1.197761
C	-4.141392	-1.725730	1.916069
C	1.585594	0.855796	2.045047
C	2.547336	1.579509	-0.113115
C	2.950479	-0.584019	0.514332
C	3.271517	0.892080	-1.234342
C	3.892929	-1.527042	-1.522494
C	2.708814	-2.033763	-2.213556
C	1.719142	-2.429593	-2.768609
H	-2.345965	-1.118130	-0.361448
H	-2.160656	1.548851	1.194627
H	-3.218528	2.094242	-2.254595
H	-3.402544	2.551640	-0.561394
H	-1.963902	3.033455	-1.450297
H	-1.328925	0.460091	-2.903147
H	-0.112357	1.305415	-1.952697
H	-0.434053	-0.407745	-1.668421
H	-4.749828	0.666751	-0.518812
H	-6.540043	-0.318184	2.220224
H	-6.742487	0.106435	0.517469
H	-6.799132	-1.580752	1.036523
H	-4.533715	-2.733902	1.759088
H	-3.061080	-1.761607	1.782882
H	-4.340642	-1.479580	2.962199
H	1.932221	1.723993	2.598975
H	1.652740	-0.021140	2.686794
H	2.607562	0.817515	-2.101789
H	4.164456	1.444794	-1.529541
H	4.351843	-2.315674	-0.926577
H	4.643589	-1.213376	-2.248268
H	0.847659	-2.790320	-3.266588

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	1.342971
O1	C17	1.417480
O2	C13	1.207934
O3	C18	1.207309
O4	C19	1.209962
N5	C17	1.434993
N5	C18	1.371405
N5	C19	1.398779
N6	C21	1.446214
N6	C19	1.355744
N6	C20	1.444503
C7	C9	1.523985
C7	C10	1.508702
C7	C11	1.509423
C7	C8	1.493481
C8	C12	1.485262
C8	H24	1.086685
C8	C9	1.511169
C9	C13	1.470304
C9	H25	1.084626
C10	H28	1.091277
C10	H26	1.091838
C10	H27	1.089572
C11	H29	1.091482
C11	H30	1.092349
C11	H31	1.089329
C12	C14	1.335650
C12	H32	1.086044
C14	C15	1.497918
C14	C16	1.497670
C15	H34	1.089831
C15	H33	1.093003
C15	H35	1.093009
C16	H38	1.093013
C16	H37	1.089082
C16	H36	1.093147
C17	H40	1.088744
C17	H39	1.086624
C18	C20	1.501382
C20	H41	1.094925
C20	H42	1.090860
C21	H43	1.089798
C21	H44	1.090241
C21	C22	1.461664
C22	C23	1.201755
C23	H45	1.066578

Solvation input


CPCM Dielectric	-0.05420798Eh
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	-1071.53856207	Eh
Nuclear Repulsion	2017.24679087	Eh
Electronic Energy	-3088.78535294	Eh
One Electron Energy	-5467.59261099	Eh
Two Electron Energy	2378.80725804	Eh
Potential Energy	-2138.40740929	Eh
Kinetic Energy	1066.86884722	Eh
Virial Ratio	2.00437703
Dispersion correction	-0.024189086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.51858	29.72821	0.20963
y	-0.22800	0.96547	0.73748
z	-5.32854	4.02429	-1.30425
μ [Debye]			3.84549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53856207	Eh
Final Single Point Energy	-1071.56275116
CPCM Dielectric	-0.05420798	Eh
Nuclear Repulsion	2017.24679087	Eh
Dispersion correction	-0.024189086	Eh

Report data

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