Imiprothrin_RR_CONF290_gas

Title:	Imiprothrin_RR_CONF290_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411864
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_CONF290_gas
O	0.155673	0.690761	0.076356
O	-0.922723	2.638090	0.223540
O	2.178256	-0.016200	-2.551593
O	3.040568	0.287463	1.915275
N	2.393422	0.427403	-0.303835
N	3.960254	-1.026725	0.260127
C	-3.086962	0.779325	1.600493
C	-3.513113	1.174177	0.228042
C	-2.134887	0.581146	0.430656
C	-3.638143	-0.491266	2.201710
C	-2.825487	1.857639	2.623262
C	-4.548933	0.424414	-0.528474
C	-0.945943	1.434610	0.242084
C	-4.540958	0.220712	-1.846720
C	-5.648884	-0.524229	-2.528084
C	-3.451523	0.712086	-2.750426
C	1.364092	1.398158	-0.149199
C	2.673165	-0.226827	-1.481288
C	3.129702	-0.080125	0.775534
C	3.735859	-1.252453	-1.140440
C	4.783267	-1.876038	1.078629
C	4.319949	-3.261612	1.082115
C	3.937424	-4.397845	1.053853
H	-3.495346	2.246737	0.048223
H	-2.000889	-0.448696	0.119901
H	-3.801388	-1.269563	1.456301
H	-2.951902	-0.888021	2.951541
H	-4.592545	-0.300100	2.696740
H	-2.466213	2.782901	2.179329
H	-3.748481	2.083979	3.160251
H	-2.089393	1.528420	3.359034
H	-5.389664	0.044617	0.045504
H	-6.400440	-0.877261	-1.822901
H	-6.150241	0.107609	-3.265286
H	-5.263397	-1.390175	-3.072012
H	-2.938801	-0.124332	-3.232214
H	-3.867234	1.323830	-3.554588
H	-2.704023	1.309754	-2.234257
H	1.298380	1.999068	-1.056365
H	1.605403	2.042346	0.695681
H	3.365260	-2.261334	-1.348089
H	4.632901	-1.090489	-1.744766
H	4.775893	-1.473728	2.092565
H	5.819576	-1.840374	0.729756
H	3.593489	-5.404254	1.042955

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	1.418295
O1	C13	1.339528
O2	C13	1.203847
O3	C18	1.197853
O4	C19	1.200864
N5	C18	1.375743
N5	C17	1.423305
N5	C19	1.401688
N6	C20	1.436278
N6	C21	1.438273
N6	C19	1.360703
C7	C9	1.521263
C7	C11	1.509035
C7	C8	1.490347
C7	C10	1.509856
C8	C12	1.485727
C8	C9	1.514016
C8	H24	1.087674
C9	C13	1.475652
C9	H25	1.084020
C10	H26	1.089968
C10	H27	1.091141
C10	H28	1.092008
C11	H31	1.091595
C11	H29	1.087320
C11	H30	1.091561
C12	H32	1.086520
C12	C14	1.333916
C14	C15	1.498898
C14	C16	1.498333
C15	H33	1.089381
C15	H35	1.092850
C15	H34	1.092724
C16	H38	1.087379
C16	H37	1.092576
C16	H36	1.092977
C17	H39	1.090120
C17	H40	1.089510
C18	C20	1.515719
C20	H42	1.093676
C20	H41	1.094670
C21	H44	1.094039
C21	C22	1.460990
C21	H43	1.090859
C22	C23	1.199229
C23	H45	1.063611

Total SCF energy

	Value	Units
Total Energy	-1071.52013445	Eh
Nuclear Repulsion	1912.24185977	Eh
Electronic Energy	-2983.76199422	Eh
One Electron Energy	-5256.45391876	Eh
Two Electron Energy	2272.69192454	Eh
Potential Energy	-2138.46204797	Eh
Kinetic Energy	1066.94191351	Eh
Virial Ratio	2.00429097
Dispersion correction	-0.020396110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.79701	31.35379	0.55679
y	-2.05130	0.66862	-1.38268
z	-0.96881	0.82763	-0.14118
μ [Debye]			3.80569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.52013445	Eh
Final Single Point Energy	-1071.54053056
Nuclear Repulsion	1912.24185977	Eh
Dispersion correction	-0.020396110	Eh

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