Imiprothrin_RR_CONF247_water

Title:	Imiprothrin_RR_CONF247_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460664
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_CONF247_water
O	0.528891	1.515667	0.215856
O	-0.738817	1.613275	-1.636074
O	3.906243	1.684913	1.438729
O	1.768031	-0.655324	-1.826405
N	2.683316	0.830501	-0.311953
N	3.680643	-1.119169	-0.621808
C	-2.980222	1.698169	0.616876
C	-2.993234	0.392972	-0.118678
C	-1.689805	0.908777	0.444029
C	-3.526298	1.756869	2.021741
C	-3.210931	2.966383	-0.165426
C	-3.579997	-0.837968	0.457062
C	-0.624505	1.370918	-0.458848
C	-4.653676	-1.481103	-0.011106
C	-5.144271	-2.737887	0.641380
C	-5.457804	-1.030677	-1.192195
C	1.713837	1.867239	-0.480886
C	3.665283	0.808480	0.644768
C	2.622371	-0.377405	-1.013238
C	4.366444	-0.513012	0.494776
C	3.780298	-2.533800	-0.897353
C	3.181719	-3.346603	0.158913
C	2.702067	-3.993212	1.050223
H	-3.087084	0.497529	-1.194915
H	-1.332750	0.429826	1.349323
H	-3.303667	0.859377	2.597339
H	-3.107816	2.608499	2.560805
H	-4.610892	1.878489	2.002339
H	-2.671563	3.805947	0.277112
H	-2.915490	2.886629	-1.209561
H	-4.273591	3.214819	-0.148440
H	-3.084005	-1.244685	1.333772
H	-6.174664	-2.624290	0.987851
H	-5.148172	-3.569497	-0.068125
H	-4.530841	-3.026798	1.494691
H	-6.496330	-0.857265	-0.898774
H	-5.088752	-0.114287	-1.648648
H	-5.482620	-1.804594	-1.963494
H	1.531392	2.030603	-1.539857
H	2.105390	2.783348	-0.045477
H	5.430894	-0.369785	0.300349
H	4.260445	-1.096285	1.414029
H	4.832595	-2.797062	-1.013428
H	3.303317	-2.743265	-1.854451
H	2.280132	-4.574882	1.838638

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	1.344061
O1	C17	1.418855
O2	C13	1.207338
O3	C18	1.206885
O4	C19	1.211766
N5	C17	1.429424
N5	C18	1.371153
N5	C19	1.398053
N6	C20	1.443783
N6	C21	1.444658
N6	C19	1.350323
C7	C9	1.522561
C7	C8	1.498248
C7	C10	1.508407
C7	C11	1.507843
C8	C9	1.510504
C8	H24	1.085369
C8	C12	1.480196
C9	H25	1.084638
C9	C13	1.470927
C10	H26	1.089206
C10	H28	1.091564
C10	H27	1.091325
C11	H31	1.091446
C11	H29	1.091616
C11	H30	1.088055
C12	C14	1.336260
C12	H32	1.086300
C14	C15	1.498642
C14	C16	1.498158
C15	H35	1.089911
C15	H33	1.093003
C15	H34	1.093155
C16	H37	1.088264
C16	H36	1.093025
C16	H38	1.092916
C17	H40	1.087267
C17	H39	1.086919
C18	C20	1.503484
C20	H41	1.091499
C20	H42	1.093832
C21	H44	1.089689
C21	H43	1.090921
C21	C22	1.461042
C22	C23	1.201084
C23	H45	1.066756

Solvation input


CPCM Dielectric	-0.05254428Eh
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	-1071.54048207	Eh
Nuclear Repulsion	1922.16088001	Eh
Electronic Energy	-2993.70136208	Eh
One Electron Energy	-5277.21895798	Eh
Two Electron Energy	2283.51759590	Eh
Potential Energy	-2138.40877748	Eh
Kinetic Energy	1066.86829541	Eh
Virial Ratio	2.00437935
Dispersion correction	-0.020290761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.90630	35.72548	0.81918
y	-3.37447	2.15016	-1.22431
z	4.97653	-3.86075	1.11579
μ [Debye]			4.69715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54048207	Eh
Final Single Point Energy	-1071.56077283
CPCM Dielectric	-0.05254428	Eh
Nuclear Repulsion	1922.16088001	Eh
Dispersion correction	-0.020290761	Eh

Report data

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