Imiprothrin_RR_CONF45_water

Title:	Imiprothrin_RR_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418487
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_CONF45_water
O	0.208301	1.034720	1.489796
O	-0.383563	-1.013865	0.812230
O	2.017022	2.374989	-0.567055
O	2.560914	-1.961206	0.725473
N	2.164363	0.301476	0.407363
N	2.723325	-0.946707	-1.334083
C	-2.299193	1.118973	-0.750748
C	-3.029940	0.029242	-0.030755
C	-1.956136	0.790635	0.695832
C	-2.988651	2.441401	-0.974573
C	-1.334827	0.753662	-1.852791
C	-4.457662	0.173130	0.358307
C	-0.668347	0.144924	0.999666
C	-4.987067	-0.214014	1.521642
C	-6.448811	-0.046545	1.804706
C	-4.196792	-0.842876	2.627156
C	1.553543	0.619451	1.665597
C	2.268365	1.195180	-0.626793
C	2.491715	-0.996510	-0.002575
C	2.745968	0.413395	-1.816893
C	3.433743	-2.001783	-2.020210
C	4.884054	-1.878056	-1.895722
C	6.073484	-1.748167	-1.790635
H	-2.737873	-0.974738	-0.331294
H	-2.267715	1.536184	1.420097
H	-3.657423	2.707078	-0.155848
H	-2.255171	3.243063	-1.076242
H	-3.578807	2.416292	-1.892903
H	-0.562505	1.517894	-1.962550
H	-0.839976	-0.204266	-1.693371
H	-1.866405	0.687334	-2.803887
H	-5.119047	0.602109	-0.389777
H	-6.977104	0.426395	0.977223
H	-6.922372	-1.011702	2.001258
H	-6.606292	0.561015	2.699409
H	-4.252188	-0.237160	3.535276
H	-4.615919	-1.818762	2.885050
H	-3.146710	-0.988023	2.381395
H	2.056081	1.466367	2.124213
H	1.636272	-0.240579	2.328248
H	2.083220	0.561290	-2.671090
H	3.751824	0.739522	-2.098847
H	3.151338	-1.979198	-3.073050
H	3.101733	-2.965034	-1.634189
H	7.131472	-1.640124	-1.701456

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	1.341818
O1	C17	1.418813
O2	C13	1.207902
O3	C18	1.207763
O4	C19	1.210570
N5	C17	1.434351
N5	C18	1.370767
N5	C19	1.399991
N6	C19	1.352419
N6	C21	1.445216
N6	C20	1.443432
C7	C9	1.522527
C7	C10	1.508067
C7	C11	1.509289
C7	C8	1.496628
C8	C12	1.486763
C8	H24	1.087935
C8	C9	1.503563
C9	H25	1.085120
C9	C13	1.472297
C10	H27	1.091326
C10	H28	1.091900
C10	H26	1.090023
C11	H30	1.089917
C11	H31	1.091585
C11	H29	1.092053
C12	C14	1.335477
C12	H32	1.086776
C14	C15	1.498288
C14	C16	1.497385
C15	H35	1.092897
C15	H34	1.092896
C15	H33	1.089722
C16	H36	1.092997
C16	H38	1.088181
C16	H37	1.092946
C17	H39	1.086342
C17	H40	1.088854
C18	C20	1.501876
C20	H42	1.094351
C20	H41	1.091220
C21	H44	1.089539
C21	C22	1.460893
C21	H43	1.090291
C22	C23	1.201107
C23	H45	1.067223

Solvation input


CPCM Dielectric	-0.05196695Eh
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	-1071.53838319	Eh
Nuclear Repulsion	1991.47318124	Eh
Electronic Energy	-3063.01156444	Eh
One Electron Energy	-5415.63979998	Eh
Two Electron Energy	2352.62823555	Eh
Potential Energy	-2138.40907897	Eh
Kinetic Energy	1066.87069577	Eh
Virial Ratio	2.00437512
Dispersion correction	-0.023702045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.33087	30.30470	-0.02617
y	4.01970	-3.30516	0.71454
z	-1.04108	-0.31442	-1.35550
μ [Debye]			3.89536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53838319	Eh
Final Single Point Energy	-1071.56208524
CPCM Dielectric	-0.05196695	Eh
Nuclear Repulsion	1991.47318124	Eh
Dispersion correction	-0.023702045	Eh

Report data

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