Imiprothrin_RR_CONF141_water

Title:	Imiprothrin_RR_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411720
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_CONF141_water
O	0.379517	0.916488	0.931449
O	-0.631715	-0.733824	2.066993
O	3.654345	2.448859	0.373534
O	1.739651	-1.606501	-0.429379
N	2.541577	0.436919	0.295318
N	3.190912	-0.323082	-1.678894
C	-2.569992	-0.498984	-0.428334
C	-3.228570	0.040387	0.805953
C	-1.844586	0.526211	0.432552
C	-3.015742	-0.017838	-1.787384
C	-2.123467	-1.940236	-0.434285
C	-4.348901	1.000791	0.749784
C	-0.675923	0.144028	1.239126
C	-5.505068	0.919771	1.416125
C	-6.546334	1.988214	1.267143
C	-5.882659	-0.190373	2.348290
C	1.666573	0.569326	1.418675
C	3.407865	1.396155	-0.162742
C	2.426319	-0.623529	-0.608110
C	3.987398	0.857519	-1.441913
C	3.561105	-1.313668	-2.661621
C	4.690799	-2.138206	-2.239075
C	5.617448	-2.820373	-1.894226
H	-3.245472	-0.659138	1.634957
H	-1.782067	1.516032	-0.006105
H	-3.898271	-0.570647	-2.115179
H	-3.262182	1.042767	-1.803649
H	-2.229238	-0.184119	-2.525577
H	-2.904435	-2.559766	-0.878779
H	-1.221510	-2.068744	-1.036175
H	-1.926215	-2.334756	0.559967
H	-4.203759	1.859292	0.100404
H	-6.775243	2.448846	2.231752
H	-6.232448	2.777024	0.583861
H	-7.485606	1.571042	0.895004
H	-6.825914	-0.644838	2.033858
H	-5.140708	-0.984387	2.412944
H	-6.050340	0.195217	3.357754
H	2.032465	1.370290	2.056596
H	1.649245	-0.356999	1.987641
H	3.899843	1.585734	-2.249311
H	5.047148	0.623446	-1.299388
H	3.806665	-0.799415	-3.591490
H	2.697357	-1.942759	-2.877100
H	6.439691	-3.426440	-1.585011

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	1.419304
O1	C13	1.343619
O2	C13	1.207453
O3	C18	1.206868
O4	C19	1.212308
N5	C18	1.371280
N5	C17	1.430068
N5	C19	1.397861
N6	C20	1.443734
N6	C21	1.443626
N6	C19	1.349611
C7	C8	1.499370
C7	C11	1.508850
C7	C10	1.509043
C7	C9	1.522617
C8	C9	1.513560
C8	C12	1.476710
C8	H24	1.084836
C9	H25	1.084470
C9	C13	1.470510
C10	H26	1.091744
C10	H28	1.091406
C10	H27	1.088981
C11	H29	1.091468
C11	H31	1.087700
C11	H30	1.091931
C12	H32	1.086179
C12	C14	1.336898
C14	C15	1.499334
C14	C16	1.497974
C15	H35	1.093047
C15	H33	1.093184
C15	H34	1.089780
C16	H37	1.088637
C16	H36	1.093223
C16	H38	1.093533
C17	H39	1.087365
C17	H40	1.087244
C18	C20	1.504083
C20	H41	1.090805
C20	H42	1.094611
C21	H43	1.090602
C21	H44	1.090068
C21	C22	1.461033
C22	C23	1.201229
C23	H45	1.067246

Solvation input


CPCM Dielectric	-0.05146327Eh
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	-1071.54058444	Eh
Nuclear Repulsion	1921.75138446	Eh
Electronic Energy	-2993.29196890	Eh
One Electron Energy	-5276.19068205	Eh
Two Electron Energy	2282.89871316	Eh
Potential Energy	-2138.40209067	Eh
Kinetic Energy	1066.86150623	Eh
Virial Ratio	2.00438583
Dispersion correction	-0.020682681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.17343	35.70781	0.53438
y	-0.85916	1.35175	0.49259
z	-2.06271	-0.09592	-2.15863
μ [Debye]			5.78944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54058444	Eh
Final Single Point Energy	-1071.56126712
CPCM Dielectric	-0.05146327	Eh
Nuclear Repulsion	1921.75138446	Eh
Dispersion correction	-0.020682681	Eh

Report data

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