Imiprothrin_RR_CONF313_gas

Title:	Imiprothrin_RR_CONF313_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418679
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_CONF313_gas
O	-0.031692	0.887252	0.433876
O	-0.498073	2.813774	1.455880
O	2.124000	-1.302359	2.030414
O	2.271941	0.708758	-2.059294
N	2.055460	0.001224	0.134201
N	2.933042	-1.383719	-1.352072
C	-2.851214	1.425431	-0.825368
C	-2.800077	0.216630	0.052375
C	-2.295617	1.537852	0.584978
C	-4.178006	2.109741	-1.051641
C	-1.931891	1.507014	-2.020617
C	-4.034931	-0.394818	0.610381
C	-0.875764	1.831766	0.874886
C	-4.187614	-0.843666	1.857132
C	-5.479582	-1.453277	2.311707
C	-3.112142	-0.784193	2.898186
C	1.350687	1.131379	0.637449
C	2.346962	-1.127006	0.866915
C	2.412923	-0.132982	-1.213864
C	3.017885	-2.082756	-0.099263
C	3.624613	-1.810749	-2.539756
C	5.072279	-1.870716	-2.348024
C	6.255161	-1.930662	-2.159420
H	-2.020351	-0.493591	-0.210332
H	-2.948354	2.054200	1.279925
H	-4.028015	3.163359	-1.292381
H	-4.709850	1.652547	-1.888865
H	-4.828064	2.058063	-0.178410
H	-1.689356	2.544903	-2.255951
H	-0.995359	0.971057	-1.883953
H	-2.427041	1.080519	-2.895082
H	-4.868813	-0.502995	-0.078051
H	-5.896305	-0.900836	3.157597
H	-6.227688	-1.468988	1.520095
H	-5.330726	-2.479991	2.654759
H	-2.935543	-1.775638	3.321868
H	-2.163398	-0.416931	2.514578
H	-3.412076	-0.142436	3.730691
H	1.670770	2.023608	0.099858
H	1.574487	1.246491	1.697625
H	4.052035	-2.268120	0.208773
H	2.491752	-3.041119	-0.114026
H	3.379064	-1.112735	-3.341104
H	3.256763	-2.792955	-2.849656
H	7.306340	-1.975313	-2.003456

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	1.418454
O1	C13	1.341288
O2	C13	1.201892
O3	C18	1.197577
O4	C19	1.201313
N5	C19	1.401096
N5	C17	1.423803
N5	C18	1.376498
N6	C20	1.437144
N6	C21	1.439173
N6	C19	1.361605
C7	C8	1.494740
C7	C9	1.520001
C7	C11	1.510110
C7	C10	1.509919
C8	C9	1.511216
C8	C12	1.486642
C8	H24	1.086923
C9	H25	1.084266
C9	C13	1.478653
C10	H26	1.091130
C10	H27	1.092167
C10	H28	1.089852
C11	H29	1.091521
C11	H31	1.091678
C11	H30	1.087667
C12	C14	1.333853
C12	H32	1.086738
C14	C15	1.499148
C14	C16	1.497989
C15	H33	1.092876
C15	H35	1.092696
C15	H34	1.089293
C16	H38	1.093104
C16	H37	1.087268
C16	H36	1.092546
C17	H40	1.089638
C17	H39	1.089738
C18	C20	1.515617
C20	H42	1.093386
C20	H41	1.094857
C21	H43	1.090723
C21	C22	1.461538
C21	H44	1.093655
C22	C23	1.199323
C23	H45	1.063624

Total SCF energy

	Value	Units
Total Energy	-1071.51737468	Eh
Nuclear Repulsion	1943.67452760	Eh
Electronic Energy	-3015.19190228	Eh
One Electron Energy	-5319.08914695	Eh
Two Electron Energy	2303.89724467	Eh
Potential Energy	-2138.44945273	Eh
Kinetic Energy	1066.93207805	Eh
Virial Ratio	2.00429765
Dispersion correction	-0.021611087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.32689	29.55504	0.22815
y	-2.09771	0.56816	-1.52955
z	1.45807	-2.23354	-0.77548
μ [Debye]			4.39734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51737468	Eh
Final Single Point Energy	-1071.53898576
Nuclear Repulsion	1943.6745276	Eh
Dispersion correction	-0.021611087	Eh

Report data

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