Imiprothrin_RR_CONF183_gas

Title:	Imiprothrin_RR_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418701
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_CONF183_gas
O	0.245888	1.084134	0.426874
O	-0.846485	0.732646	2.354637
O	3.464349	2.435820	-0.732550
O	1.941293	-1.489179	1.013257
N	2.503559	0.662121	0.379151
N	3.645921	-1.030649	-0.471798
C	-2.441762	-1.173067	0.361406
C	-3.278992	-0.035686	0.843421
C	-1.910274	0.249270	0.267548
C	-2.771553	-1.829133	-0.957973
C	-1.857476	-2.131713	1.371207
C	-4.501863	0.418814	0.134122
C	-0.820640	0.700134	1.154572
C	-5.016448	1.646555	0.218141
C	-6.278096	2.017266	-0.500548
C	-4.393316	2.743216	1.027102
C	1.463470	1.324479	1.102184
C	3.365447	1.262873	-0.507931
C	2.620462	-0.732726	0.372560
C	4.167982	0.135769	-1.128449
C	3.959118	-2.375188	-0.875849
C	3.615714	-2.628916	-2.273439
C	3.351448	-2.810482	-3.429182
H	-3.314320	0.059230	1.925733
H	-1.874809	0.659252	-0.735572
H	-3.139199	-1.120332	-1.699956
H	-1.885727	-2.311989	-1.373461
H	-3.535117	-2.598738	-0.825834
H	-2.536521	-2.974906	1.510720
H	-0.899175	-2.525072	1.028522
H	-1.697544	-1.673727	2.344576
H	-5.024530	-0.317623	-0.469313
H	-7.052539	2.333391	0.202972
H	-6.111814	2.858550	-1.178009
H	-6.675840	1.188294	-1.084822
H	-5.090842	3.107019	1.785874
H	-3.480919	2.435729	1.533817
H	-4.152087	3.600646	0.393640
H	1.682208	2.391668	1.106115
H	1.424199	0.953137	2.124831
H	4.006930	0.113770	-2.210915
H	5.236626	0.281865	-0.948052
H	3.411377	-3.056506	-0.223344
H	5.023590	-2.574300	-0.721324
H	3.109823	-2.984190	-4.450265

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	1.412910
O1	C13	1.347027
O2	C13	1.200783
O3	C18	1.198349
O4	C19	1.201659
N5	C17	1.429433
N5	C18	1.375016
N5	C19	1.399753
N6	C20	1.436756
N6	C19	1.361347
N6	C21	1.438449
C7	C9	1.521293
C7	C11	1.509997
C7	C8	1.492290
C7	C10	1.509949
C8	C12	1.484954
C8	C9	1.512025
C8	H24	1.087040
C9	H25	1.084248
C9	C13	1.475599
C10	H26	1.090001
C10	H27	1.091086
C10	H28	1.092146
C11	H31	1.087555
C11	H29	1.091577
C11	H30	1.091103
C12	C14	1.333868
C12	H32	1.086119
C14	C16	1.498458
C14	C15	1.498565
C15	H34	1.092869
C15	H33	1.092995
C15	H35	1.089390
C16	H38	1.093001
C16	H36	1.092991
C16	H37	1.088015
C17	H40	1.088689
C17	H39	1.089382
C18	C20	1.516400
C20	H42	1.093566
C20	H41	1.094602
C21	H44	1.093903
C21	C22	1.461356
C21	H43	1.090861
C22	C23	1.199393
C23	H45	1.063564

Total SCF energy

	Value	Units
Total Energy	-1071.51863900	Eh
Nuclear Repulsion	1940.29664195	Eh
Electronic Energy	-3011.81528095	Eh
One Electron Energy	-5312.73306562	Eh
Two Electron Energy	2300.91778467	Eh
Potential Energy	-2138.45417829	Eh
Kinetic Energy	1066.93553929	Eh
Virial Ratio	2.00429557
Dispersion correction	-0.021238697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.54420	31.16839	0.62419
y	-1.86699	1.19548	-0.67151
z	-2.56744	1.44527	-1.12217
μ [Debye]			3.68325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.518639	Eh
Final Single Point Energy	-1071.5398777
Nuclear Repulsion	1940.29664195	Eh
Dispersion correction	-0.021238697	Eh

Report data

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