Imiprothrin_RR_CONF134_water

Title:	Imiprothrin_RR_CONF134_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418541
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_CONF134_water
O	0.344326	1.297589	0.320236
O	-0.605905	0.519390	2.200002
O	3.537794	2.611872	-0.940202
O	2.080900	-1.219626	1.039867
N	2.624951	0.897358	0.293341
N	3.874059	-0.808892	-0.354468
C	-2.331786	-1.058452	0.086387
C	-3.136604	0.064298	0.664893
C	-1.754718	0.349972	0.106891
C	-2.669159	-1.605333	-1.279174
C	-1.796965	-2.113366	1.024140
C	-4.309537	0.643806	-0.018532
C	-0.649266	0.707861	1.007945
C	-5.477159	0.974266	0.543817
C	-6.579687	1.572608	-0.277993
C	-5.811361	0.802679	1.994227
C	1.570499	1.585863	0.971635
C	3.486313	1.449522	-0.619297
C	2.791790	-0.486962	0.385945
C	4.343962	0.321157	-1.120503
C	4.173353	-2.167259	-0.742709
C	3.521160	-2.547450	-1.994198
C	3.002022	-2.844429	-3.035893
H	-3.180153	0.056221	1.748533
H	-1.719354	0.835377	-0.861995
H	-3.481869	-2.330670	-1.208533
H	-2.971173	-0.833495	-1.985393
H	-1.805146	-2.119134	-1.704211
H	-0.816131	-2.467974	0.700642
H	-1.710731	-1.770712	2.052711
H	-2.471851	-2.971065	1.025530
H	-4.196850	0.824090	-1.083742
H	-6.879201	2.545945	0.119342
H	-6.291599	1.708549	-1.320217
H	-7.472770	0.942765	-0.253518
H	-5.041263	0.293663	2.569669
H	-5.990236	1.773501	2.463718
H	-6.737494	0.234010	2.106735
H	1.755660	2.655317	0.904951
H	1.552026	1.295211	2.019080
H	4.189322	0.188783	-2.195498
H	5.401599	0.528207	-0.947620
H	3.873515	-2.840363	0.060397
H	5.254675	-2.271500	-0.845370
H	2.536814	-3.110243	-3.958572

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	1.344600
O1	C17	1.418070
O2	C13	1.207643
O3	C18	1.206933
O4	C19	1.212343
N5	C18	1.371035
N5	C17	1.430381
N5	C19	1.397409
N6	C20	1.443825
N6	C21	1.444115
N6	C19	1.350243
C7	C9	1.522198
C7	C8	1.497654
C7	C10	1.509191
C7	C11	1.509390
C8	C9	1.517427
C8	H24	1.084545
C8	C12	1.476032
C9	H25	1.084255
C9	C13	1.470376
C10	H28	1.091406
C10	H27	1.088895
C10	H26	1.091605
C11	H30	1.087569
C11	H31	1.091385
C11	H29	1.091986
C12	C14	1.337453
C12	H32	1.086220
C14	C16	1.498273
C14	C15	1.499651
C15	H34	1.089819
C15	H35	1.093114
C15	H33	1.093146
C16	H37	1.093121
C16	H36	1.087788
C16	H38	1.092595
C17	H39	1.087411
C17	H40	1.087180
C18	C20	1.503322
C20	H42	1.091492
C20	H41	1.094098
C21	H43	1.089932
C21	C22	1.461549
C21	H44	1.091175
C22	C23	1.201178
C23	H45	1.066964

Solvation input


CPCM Dielectric	-0.05133578Eh
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	-1071.54091607	Eh
Nuclear Repulsion	1931.45056589	Eh
Electronic Energy	-3002.99148196	Eh
One Electron Energy	-5295.81963926	Eh
Two Electron Energy	2292.82815730	Eh
Potential Energy	-2138.39565295	Eh
Kinetic Energy	1066.85473687	Eh
Virial Ratio	2.00439252
Dispersion correction	-0.020636997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.88773	34.81469	0.92696
y	-5.93591	5.16587	-0.77003
z	-1.35137	-0.27964	-1.63101
μ [Debye]			5.15453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54091607	Eh
Final Single Point Energy	-1071.56155307
CPCM Dielectric	-0.05133578	Eh
Nuclear Repulsion	1931.45056589	Eh
Dispersion correction	-0.020636997	Eh

Report data

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