Imiprothrin_RR_CONF46_water

Title:	Imiprothrin_RR_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460694
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_CONF46_water
O	0.286199	1.277306	1.468950
O	-0.336509	-0.796375	0.905102
O	2.023243	2.397238	-0.763559
O	2.600168	-1.797041	0.924132
N	2.207794	0.427954	0.402775
N	2.724504	-0.981504	-1.224823
C	-2.302317	1.216449	-0.719292
C	-3.012355	0.201916	0.121337
C	-1.895935	1.015022	0.733265
C	-2.966881	2.533841	-1.032941
C	-1.392089	0.736722	-1.824486
C	-4.411931	0.370526	0.582010
C	-0.607573	0.373017	1.041311
C	-5.040744	-0.449593	1.429166
C	-6.472614	-0.226139	1.809145
C	-4.395787	-1.639685	2.070028
C	1.630541	0.858612	1.643466
C	2.278723	1.217729	-0.714974
C	2.521163	-0.905141	0.109240
C	2.725396	0.325403	-1.837861
C	3.403390	-2.103245	-1.831015
C	4.857731	-1.964351	-1.801325
C	6.051507	-1.831401	-1.785771
H	-2.728412	-0.823505	-0.096062
H	-2.168052	1.827202	1.398866
H	-2.215065	3.286736	-1.275827
H	-3.626816	2.436875	-1.897242
H	-3.556599	2.919501	-0.202156
H	-0.592317	1.457361	-2.007440
H	-0.935900	-0.230788	-1.618372
H	-1.958560	0.634988	-2.751919
H	-4.965722	1.216312	0.185756
H	-7.086228	-1.092094	1.547627
H	-6.575231	-0.091889	2.888958
H	-6.897657	0.648576	1.317340
H	-4.480435	-1.577312	3.157833
H	-4.904106	-2.561915	1.776819
H	-3.339863	-1.745861	1.827068
H	2.154375	1.732568	2.020511
H	1.717502	0.053957	2.371906
H	2.035102	0.387793	-2.681015
H	3.720009	0.624889	-2.181855
H	3.064131	-2.197481	-2.863296
H	3.100797	-3.018938	-1.323545
H	7.112448	-1.716770	-1.769481

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	C17	1.418808
O1	C13	1.341433
O2	C13	1.208100
O3	C18	1.207838
O4	C19	1.210693
N5	C17	1.434574
N5	C18	1.370452
N5	C19	1.400537
N6	C20	1.443545
N6	C19	1.351630
N6	C21	1.444527
C7	C11	1.510002
C7	C10	1.508490
C7	C9	1.521723
C7	C8	1.496692
C8	C12	1.483058
C8	H24	1.085990
C8	C9	1.510626
C9	H25	1.084762
C9	C13	1.472053
C10	H28	1.089360
C10	H27	1.091757
C10	H26	1.091362
C11	H30	1.089342
C11	H31	1.091500
C11	H29	1.091984
C12	C14	1.336291
C12	H32	1.085843
C14	C15	1.498188
C14	C16	1.497662
C15	H34	1.092954
C15	H33	1.093065
C15	H35	1.089798
C16	H37	1.093100
C16	H36	1.092875
C16	H38	1.088705
C17	H39	1.086446
C17	H40	1.088879
C18	C20	1.502211
C20	H41	1.091470
C20	H42	1.094202
C21	H44	1.089762
C21	C22	1.461260
C21	H43	1.090679
C22	C23	1.201257
C23	H45	1.067240

Solvation input


CPCM Dielectric	-0.05166913Eh
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	-1071.53859155	Eh
Nuclear Repulsion	1983.74054029	Eh
Electronic Energy	-3055.27913184	Eh
One Electron Energy	-5400.23086633	Eh
Two Electron Energy	2344.95173450	Eh
Potential Energy	-2138.40346069	Eh
Kinetic Energy	1066.86486915	Eh
Virial Ratio	2.00438080
Dispersion correction	-0.023090551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.01005	30.95608	-0.05397
y	1.49708	-1.02104	0.47604
z	-2.18485	0.72903	-1.45582
μ [Debye]			3.89562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53859155	Eh
Final Single Point Energy	-1071.5616821
CPCM Dielectric	-0.05166913	Eh
Nuclear Repulsion	1983.74054029	Eh
Dispersion correction	-0.023090551	Eh

Report data

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