Imiprothrin_RR_CONF323_gas

Title:	Imiprothrin_RR_CONF323_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411856
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_CONF323_gas
O	0.195423	1.395974	0.474043
O	-0.493312	3.416812	1.116538
O	2.794377	-0.001734	2.400640
O	2.134840	0.717537	-2.051338
N	2.354162	0.702422	0.252689
N	3.282022	-0.930351	-0.917825
C	-2.689505	1.391283	-0.775335
C	-2.445277	0.337048	0.268189
C	-2.126801	1.781610	0.578367
C	-4.101360	1.842038	-1.064387
C	-1.810334	1.406853	-2.003239
C	-3.537382	-0.340475	0.992551
C	-0.751630	2.300359	0.756199
C	-3.669075	-1.653658	1.194444
C	-4.832386	-2.198732	1.969036
C	-2.713754	-2.696399	0.696020
C	1.540548	1.839221	0.525796
C	2.851367	-0.149458	1.213854
C	2.542687	0.206620	-1.043116
C	3.484280	-1.299332	0.456548
C	3.496990	-1.837232	-2.014202
C	2.653301	-3.027572	-1.924380
C	1.965172	-4.004372	-1.820192
H	-1.575765	-0.277523	0.069771
H	-2.827023	2.308781	1.217707
H	-4.097996	2.834734	-1.517380
H	-4.584739	1.157532	-1.763632
H	-4.724441	1.892879	-0.172662
H	-1.719586	2.419411	-2.401491
H	-0.805706	1.028797	-1.827099
H	-2.257688	0.787917	-2.783148
H	-4.304211	0.305071	1.411077
H	-5.498823	-1.410975	2.318101
H	-5.421028	-2.890960	1.361662
H	-4.494308	-2.761701	2.842729
H	-3.232656	-3.415603	0.057554
H	-1.882801	-2.292758	0.122283
H	-2.296343	-3.266386	1.529730
H	1.722945	2.609896	-0.223128
H	1.793002	2.224808	1.513061
H	4.541238	-1.397503	0.718192
H	2.981379	-2.236785	0.715897
H	4.548411	-2.135688	-2.045592
H	3.292205	-1.299923	-2.940977
H	1.350250	-4.868370	-1.739629

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	1.417218
O1	C13	1.339565
O2	C13	1.201266
O3	C18	1.197302
O4	C19	1.201618
N5	C19	1.400169
N5	C17	1.424383
N5	C18	1.377226
N6	C20	1.437344
N6	C21	1.438988
N6	C19	1.361990
C7	C8	1.503330
C7	C10	1.509989
C7	C9	1.517070
C7	C11	1.510276
C8	H24	1.083106
C8	C9	1.511422
C8	C12	1.475273
C9	H25	1.084885
C9	C13	1.480480
C10	H28	1.089031
C10	H26	1.091173
C10	H27	1.091397
C11	H31	1.091543
C11	H29	1.091840
C11	H30	1.087763
C12	C14	1.335123
C12	H32	1.086241
C14	C16	1.499458
C14	C15	1.500130
C15	H34	1.092969
C15	H35	1.092964
C15	H33	1.089287
C16	H36	1.092773
C16	H37	1.087466
C16	H38	1.092790
C17	H40	1.089542
C17	H39	1.089998
C18	C20	1.515355
C20	H41	1.093277
C20	H42	1.094984
C21	H44	1.090665
C21	H43	1.093411
C21	C22	1.461776
C22	C23	1.199381
C23	H45	1.063537

Total SCF energy

	Value	Units
Total Energy	-1071.51779184	Eh
Nuclear Repulsion	1963.89290998	Eh
Electronic Energy	-3035.41070183	Eh
One Electron Energy	-5359.43369905	Eh
Two Electron Energy	2324.02299722	Eh
Potential Energy	-2138.45441236	Eh
Kinetic Energy	1066.93662052	Eh
Virial Ratio	2.00429376
Dispersion correction	-0.021214125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.66725	28.03390	0.36665
y	-10.02109	8.24749	-1.77360
z	-2.91640	2.21996	-0.69644
μ [Debye]			4.93209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51779184	Eh
Final Single Point Energy	-1071.53900597
Nuclear Repulsion	1963.89290998	Eh
Dispersion correction	-0.021214125	Eh

Report data

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