Imiprothrin_RR_CONF327_gas

Title:	Imiprothrin_RR_CONF327_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411854
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_CONF327_gas
O	0.278906	1.390493	0.556866
O	-0.429778	3.445071	1.056157
O	3.052415	0.240035	2.428204
O	2.112691	0.568211	-2.020692
N	2.445595	0.739114	0.263283
N	3.397171	-0.931597	-0.830772
C	-2.655849	1.260802	-0.574797
C	-2.356566	0.282396	0.524420
C	-2.045665	1.739169	0.732132
C	-4.089268	1.666461	-0.813889
C	-1.831290	1.223981	-1.838857
C	-3.427898	-0.359127	1.330992
C	-0.676422	2.296478	0.804201
C	-4.133253	-1.424025	0.947854
C	-5.175995	-2.033328	1.834997
C	-3.942439	-2.099113	-0.375969
C	1.610806	1.870306	0.491828
C	3.045101	-0.003545	1.255824
C	2.595064	0.155096	-1.000442
C	3.695077	-1.178531	0.553287
C	3.622127	-1.901026	-1.870142
C	2.874883	-3.137072	-1.647881
C	2.263737	-4.145858	-1.430596
H	-1.489429	-0.345072	0.339918
H	-2.729927	2.299557	1.360995
H	-4.134487	2.647841	-1.288953
H	-4.583756	0.952387	-1.475762
H	-4.669403	1.710522	0.106703
H	-1.784664	2.212245	-2.300427
H	-0.810447	0.879647	-1.686886
H	-2.296266	0.550543	-2.561988
H	-3.627538	0.067677	2.309742
H	-6.152601	-2.043297	1.344679
H	-4.934444	-3.073558	2.067783
H	-5.278091	-1.495361	2.776584
H	-3.205508	-1.600931	-1.003067
H	-3.621958	-3.135449	-0.240611
H	-4.883333	-2.137360	-0.930486
H	1.724484	2.580615	-0.327178
H	1.907432	2.344012	1.427164
H	4.768837	-1.201545	0.758005
H	3.259995	-2.116378	0.913582
H	4.689654	-2.127335	-1.939922
H	3.330750	-1.450044	-2.819538
H	1.712214	-5.037382	-1.250881

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	1.339640
O1	C17	1.417183
O2	C13	1.201491
O3	C18	1.197439
O4	C19	1.201773
N5	C19	1.400150
N5	C17	1.424325
N5	C18	1.376985
N6	C19	1.361273
N6	C20	1.437130
N6	C21	1.438988
C7	C8	1.501708
C7	C10	1.508779
C7	C9	1.519613
C7	C11	1.509669
C8	H24	1.086132
C8	C9	1.503992
C8	C12	1.486561
C9	H25	1.085227
C9	C13	1.480072
C10	H28	1.089031
C10	H26	1.091255
C10	H27	1.092015
C11	H31	1.092081
C11	H29	1.091736
C11	H30	1.088017
C12	H32	1.086264
C12	C14	1.333540
C14	C16	1.498219
C14	C15	1.498527
C15	H34	1.092984
C15	H35	1.089228
C15	H33	1.092827
C16	H36	1.088349
C16	H37	1.093171
C16	H38	1.092810
C17	H39	1.090061
C17	H40	1.089604
C18	C20	1.515460
C20	H41	1.093343
C20	H42	1.094836
C21	H44	1.090705
C21	H43	1.093480
C21	C22	1.461363
C22	C23	1.199317
C23	H45	1.063621

Total SCF energy

	Value	Units
Total Energy	-1071.51705093	Eh
Nuclear Repulsion	1955.76960811	Eh
Electronic Energy	-3027.28665904	Eh
One Electron Energy	-5343.28639696	Eh
Two Electron Energy	2315.99973793	Eh
Potential Energy	-2138.45821916	Eh
Kinetic Energy	1066.94116823	Eh
Virial Ratio	2.00428879
Dispersion correction	-0.021979976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.76100	31.05294	0.29194
y	-9.40054	7.58999	-1.81055
z	-4.57490	3.91444	-0.66046
μ [Debye]			4.95457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51705093	Eh
Final Single Point Energy	-1071.5390309
Nuclear Repulsion	1955.76960811	Eh
Dispersion correction	-0.021979976	Eh

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