Imiprothrin_RR_CONF188_gas

Title:	Imiprothrin_RR_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460481
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF188_gas
O	0.124458	0.148952	0.924819
O	-1.163784	-1.520575	1.678365
O	3.505032	1.360626	1.549178
O	1.563911	-1.549177	-1.374749
N	2.318056	-0.209590	0.353800
N	3.322905	-0.076147	-1.612964
C	-2.855774	-0.338600	-0.770509
C	-3.562411	-0.210684	0.539199
C	-2.135999	0.269486	0.422701
C	-3.184969	0.620720	-1.888874
C	-2.466641	-1.713269	-1.258824
C	-4.669874	0.753485	0.759374
C	-1.051228	-0.481567	1.085971
C	-5.029069	1.240164	1.947988
C	-6.188996	2.177870	2.091546
C	-4.323130	0.892343	3.222667
C	1.299859	-0.548041	1.294873
C	3.298982	0.734138	0.548966
C	2.319835	-0.716944	-0.951392
C	4.069763	0.800573	-0.754216
C	3.772486	-0.469239	-2.921725
C	5.086364	-1.108352	-2.892325
C	6.175890	-1.607483	-2.846591
H	-3.655116	-1.145928	1.085301
H	-1.975720	1.340425	0.364508
H	-2.341002	0.706145	-2.575076
H	-4.042098	0.264391	-2.463963
H	-3.420204	1.622294	-1.529054
H	-2.309578	-2.419702	-0.446657
H	-3.256995	-2.115638	-1.895072
H	-1.548625	-1.674999	-1.847983
H	-5.244587	1.050646	-0.112706
H	-5.877698	3.122413	2.544347
H	-6.655164	2.402470	1.133034
H	-6.955874	1.757689	2.746875
H	-5.006970	0.403125	3.920865
H	-3.471327	0.231890	3.073630
H	-3.964282	1.794395	3.724333
H	1.631878	-0.234981	2.284414
H	1.133969	-1.624132	1.288868
H	4.103825	1.828651	-1.124375
H	5.099508	0.460725	-0.601787
H	3.810518	0.403864	-3.579622
H	3.030664	-1.150430	-3.340626
H	7.132866	-2.069898	-2.807459

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	1.343786
O1	C17	1.415735
O2	C13	1.201306
O3	C18	1.198068
O4	C19	1.201359
N5	C18	1.375110
N5	C17	1.427197
N5	C19	1.400335
N6	C21	1.438576
N6	C20	1.436622
N6	C19	1.361781
C7	C10	1.509770
C7	C11	1.509831
C7	C8	1.493664
C7	C9	1.520393
C8	C9	1.509565
C8	H24	1.086970
C8	C12	1.484781
C9	H25	1.084429
C9	C13	1.476731
C10	H26	1.091078
C10	H27	1.091956
C10	H28	1.089934
C11	H29	1.087810
C11	H30	1.091500
C11	H31	1.091479
C12	C14	1.333672
C12	H32	1.085874
C14	C15	1.498443
C14	C16	1.498044
C15	H33	1.092747
C15	H35	1.092753
C15	H34	1.089267
C16	H38	1.092766
C16	H36	1.092910
C16	H37	1.088108
C17	H40	1.088819
C17	H39	1.089695
C18	C20	1.515520
C20	H41	1.093216
C20	H42	1.095037
C21	H43	1.093885
C21	C22	1.461371
C21	H44	1.090779
C22	C23	1.199287
C23	H45	1.063561

Total SCF energy

	Value	Units
Total Energy	-1071.51862456	Eh
Nuclear Repulsion	1919.92999509	Eh
Electronic Energy	-2991.44861965	Eh
One Electron Energy	-5271.87880106	Eh
Two Electron Energy	2280.43018141	Eh
Potential Energy	-2138.46229460	Eh
Kinetic Energy	1066.94367004	Eh
Virial Ratio	2.00428791
Dispersion correction	-0.020960588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.34183	31.99311	0.65128
y	5.95162	-5.26414	0.68748
z	0.00526	-1.11441	-1.10914
μ [Debye]			3.70702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51862456	Eh
Final Single Point Energy	-1071.53958515
Nuclear Repulsion	1919.92999509	Eh
Dispersion correction	-0.020960588	Eh

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