Imiprothrin_RS_CONF63_gas

Title:	Imiprothrin_RS_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418438
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_RS_CONF63_gas
O	0.965288	1.007570	-0.422180
O	2.135285	2.179933	-1.910225
O	-1.112490	2.183677	1.938985
O	-1.903005	-0.392386	-1.739125
N	-1.287702	1.116206	-0.092452
N	-2.806130	-0.420743	0.380050
C	3.718688	0.335766	0.793137
C	3.234645	-0.836882	0.008344
C	3.271331	0.540155	-0.643956
C	5.208140	0.458375	1.019723
C	2.908328	0.873358	1.947710
C	1.995099	-1.579828	0.353089
C	2.093006	1.327052	-1.062836
C	1.230402	-2.242853	-0.513681
C	0.049804	-3.047714	-0.061023
C	1.464338	-2.233820	-1.992311
C	-0.200340	1.728172	-0.780470
C	-1.606464	1.359090	1.223904
C	-2.001494	0.032696	-0.618568
C	-2.708649	0.378244	1.569990
C	-3.828790	-1.410933	0.173538
C	-5.173444	-0.845668	0.256088
C	-6.269438	-0.367998	0.350023
H	4.025917	-1.477845	-0.374801
H	4.082981	0.696657	-1.345244
H	5.499911	1.501129	1.155481
H	5.507040	-0.090819	1.914598
H	5.782939	0.060611	0.182499
H	3.110264	1.935677	2.093927
H	1.835243	0.758253	1.828875
H	3.196908	0.358762	2.866560
H	1.736278	-1.621298	1.407052
H	-0.856058	-2.738099	-0.586986
H	0.191507	-4.107771	-0.286859
H	-0.123538	-2.955907	1.011072
H	2.351923	-1.674055	-2.279998
H	1.568428	-3.250142	-2.380212
H	0.606709	-1.789746	-2.503740
H	-0.122719	2.771895	-0.475540
H	-0.382884	1.676716	-1.853082
H	-2.433362	-0.207568	2.451023
H	-3.637631	0.912193	1.794452
H	-3.723590	-2.213398	0.909513
H	-3.669122	-1.858247	-0.808503
H	-7.243102	0.054950	0.415891

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	1.335761
O1	C17	1.416449
O2	C13	1.203022
O3	C18	1.198038
O4	C19	1.202515
N5	C19	1.400104
N5	C17	1.424860
N5	C18	1.376007
N6	C21	1.438387
N6	C19	1.360251
N6	C20	1.436607
C7	C8	1.491744
C7	C10	1.511569
C7	C9	1.518927
C7	C11	1.509545
C8	C12	1.485696
C8	H24	1.088000
C8	C9	1.524163
C9	H25	1.084008
C9	C13	1.477538
C10	H26	1.091282
C10	H28	1.090667
C10	H27	1.091676
C11	H31	1.091958
C11	H29	1.091182
C11	H30	1.085763
C12	H32	1.086069
C12	C14	1.332537
C14	C16	1.497049
C14	C15	1.498837
C15	H33	1.092284
C15	H34	1.093070
C15	H35	1.089892
C16	H38	1.092835
C16	H37	1.092800
C16	H36	1.088075
C17	H40	1.089250
C17	H39	1.090122
C18	C20	1.515469
C20	H41	1.093242
C20	H42	1.094757
C21	H43	1.093927
C21	C22	1.460970
C21	H44	1.090866
C22	C23	1.199248
C23	H45	1.063600

Total SCF energy

	Value	Units
Total Energy	-1071.51376052	Eh
Nuclear Repulsion	2043.19652050	Eh
Electronic Energy	-3114.71028102	Eh
One Electron Energy	-5518.13378337	Eh
Two Electron Energy	2403.42350235	Eh
Potential Energy	-2138.45592944	Eh
Kinetic Energy	1066.94216892	Eh
Virial Ratio	2.00428476
Dispersion correction	-0.025566788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.07502	-16.95047	-0.87545
y	-12.98402	11.84123	-1.14279
z	4.82873	-3.77668	1.05205
μ [Debye]			4.53209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51376052	Eh
Final Single Point Energy	-1071.53932731
Nuclear Repulsion	2043.1965205	Eh
Dispersion correction	-0.025566788	Eh

Report data

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