Imiprothrin_RR_CONF264_water

Title:	Imiprothrin_RR_CONF264_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411696
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF264_water
O	0.155253	0.388389	-0.196233
O	-1.016941	2.101078	-1.015632
O	1.826232	-1.585541	-2.360090
O	3.251678	0.785220	1.261010
N	2.333949	-0.126499	-0.659140
N	3.832655	-1.299073	0.467942
C	-2.985501	1.251891	1.316721
C	-3.515618	0.772434	0.000517
C	-2.083517	0.463165	0.379299
C	-3.397163	0.533790	2.578458
C	-2.779353	2.732318	1.515279
C	-4.476912	-0.348603	-0.107932
C	-0.970707	1.090965	-0.350423
C	-5.732044	-0.262453	-0.558552
C	-6.605918	-1.477385	-0.639379
C	-6.381062	1.009818	-1.009111
C	1.318019	0.846646	-0.880222
C	2.468350	-1.283902	-1.384160
C	3.172673	-0.122046	0.462420
C	3.566817	-2.068542	-0.723488
C	4.996659	-1.536813	1.288302
C	6.239250	-1.188239	0.603619
C	7.250864	-0.917331	0.014942
H	-3.619225	1.556167	-0.743421
H	-1.886513	-0.554164	0.699481
H	-2.670859	0.709928	3.373784
H	-4.364179	0.902100	2.926547
H	-3.481859	-0.543589	2.441738
H	-1.939214	2.926952	2.184558
H	-2.603876	3.270825	0.586590
H	-3.670744	3.162805	1.975261
H	-4.116473	-1.322709	0.210272
H	-7.503064	-1.355921	-0.027082
H	-6.952352	-1.643112	-1.662738
H	-6.090024	-2.378386	-0.308329
H	-5.748159	1.887619	-0.894522
H	-6.678125	0.943611	-2.058920
H	-7.298194	1.188784	-0.442478
H	1.134198	0.936708	-1.949898
H	1.647228	1.809022	-0.491479
H	3.239353	-3.084153	-0.495505
H	4.435732	-2.125891	-1.386390
H	5.016755	-2.589848	1.572503
H	4.900871	-0.969245	2.213582
H	8.152397	-0.665858	-0.497994

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	1.336104
O1	C17	1.424733
O2	C13	1.210359
O3	C18	1.206541
O4	C19	1.211247
N5	C17	1.424079
N5	C19	1.400491
N5	C18	1.372334
N6	C21	1.443751
N6	C20	1.443003
N6	C19	1.349444
C7	C8	1.497764
C7	C11	1.507842
C7	C10	1.509011
C7	C9	1.521323
C8	H24	1.085549
C8	C9	1.513287
C8	C12	1.480733
C9	C13	1.471385
C9	H25	1.084567
C10	H26	1.091369
C10	H28	1.089317
C10	H27	1.091759
C11	H29	1.091627
C11	H30	1.087771
C11	H31	1.091550
C12	C14	1.336352
C12	H32	1.086302
C14	C15	1.498749
C14	C16	1.497632
C15	H33	1.092947
C15	H35	1.089745
C15	H34	1.093044
C16	H36	1.088224
C16	H38	1.092810
C16	H37	1.093036
C17	H40	1.088883
C17	H39	1.089086
C18	C20	1.502923
C20	H41	1.091180
C20	H42	1.094414
C21	C22	1.460934
C21	H43	1.090897
C21	H44	1.089703
C22	C23	1.201372
C23	H45	1.067288

Solvation input


CPCM Dielectric	-0.04918379Eh
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	-1071.54144000	Eh
Nuclear Repulsion	1878.17631909	Eh
Electronic Energy	-2949.71775908	Eh
One Electron Energy	-5188.65102791	Eh
Two Electron Energy	2238.93326883	Eh
Potential Energy	-2138.40215155	Eh
Kinetic Energy	1066.86071156	Eh
Virial Ratio	2.00438738
Dispersion correction	-0.019716194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.15182	37.78080	0.62898
y	1.75111	-3.66710	-1.91600
z	6.89092	-5.97882	0.91210
μ [Debye]			5.62570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54144	Eh
Final Single Point Energy	-1071.56115619
CPCM Dielectric	-0.04918379	Eh
Nuclear Repulsion	1878.17631909	Eh
Dispersion correction	-0.019716194	Eh

Report data

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