Imiprothrin_RR_CONF318_gas

Title:	Imiprothrin_RR_CONF318_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418675
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_CONF318_gas
O	0.257350	1.365843	0.509459
O	-0.505301	3.427290	0.882453
O	2.901126	0.091855	2.394451
O	2.273771	0.780876	-2.067676
N	2.443150	0.764937	0.240752
N	3.496623	-0.797980	-0.916052
C	-2.624921	0.984903	-0.635499
C	-2.362985	0.198479	0.614723
C	-2.079127	1.677267	0.603074
C	-4.049292	1.331218	-0.994323
C	-1.750848	0.759903	-1.845749
C	-3.448480	-0.325119	1.485631
C	-0.723357	2.262847	0.680432
C	-4.195008	-1.396390	1.215398
C	-5.240956	-1.882777	2.172077
C	-4.049677	-2.201541	-0.039475
C	1.582313	1.869079	0.501144
C	2.982265	-0.052302	1.208518
C	2.690763	0.290043	-1.053424
C	3.698165	-1.159011	0.460045
C	3.840879	-1.656603	-2.017260
C	3.126163	-2.930733	-1.977655
C	2.544131	-3.977918	-1.920004
H	-1.477741	-0.430022	0.568994
H	-2.801520	2.310631	1.107449
H	-4.080715	2.233971	-1.606590
H	-4.506276	0.523121	-1.569148
H	-4.671329	1.496949	-0.116044
H	-1.678921	1.666858	-2.448775
H	-0.739175	0.445060	-1.601973
H	-2.191081	-0.014926	-2.476922
H	-3.615680	0.197563	2.423206
H	-6.226181	-1.907542	1.699754
H	-5.027685	-2.903287	2.500075
H	-5.308569	-1.254128	3.059057
H	-3.281796	-1.812979	-0.705615
H	-3.796685	-3.239077	0.193743
H	-4.991828	-2.230327	-0.592726
H	1.709054	2.620000	-0.278233
H	1.842702	2.300780	1.467298
H	4.754653	-1.190657	0.740030
H	3.252318	-2.127851	0.707888
H	4.918429	-1.843660	-2.016848
H	3.612033	-1.125429	-2.942013
H	2.022330	-4.903984	-1.882227

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	1.417336
O1	C13	1.340013
O2	C13	1.201786
O3	C18	1.197415
O4	C19	1.201460
N5	C17	1.424069
N5	C19	1.400617
N5	C18	1.376625
N6	C20	1.436874
N6	C21	1.438195
N6	C19	1.360910
C7	C8	1.500043
C7	C9	1.520303
C7	C10	1.509146
C7	C11	1.509746
C8	H24	1.086629
C8	C9	1.505830
C8	C12	1.486921
C9	H25	1.085079
C9	C13	1.478851
C10	H26	1.091248
C10	H27	1.091915
C10	H28	1.088931
C11	H29	1.091504
C11	H31	1.092037
C11	H30	1.087214
C12	H32	1.086370
C12	C14	1.333398
C14	C15	1.498604
C14	C16	1.498031
C15	H34	1.092935
C15	H35	1.089268
C15	H33	1.092873
C16	H37	1.093104
C16	H38	1.092961
C16	H36	1.088285
C17	H40	1.089781
C17	H39	1.089667
C18	C20	1.515760
C20	H41	1.093417
C20	H42	1.094923
C21	H44	1.090727
C21	H43	1.093666
C21	C22	1.461436
C22	C23	1.199450
C23	H45	1.063627

Total SCF energy

	Value	Units
Total Energy	-1071.51706584	Eh
Nuclear Repulsion	1952.82538312	Eh
Electronic Energy	-3024.34244896	Eh
One Electron Energy	-5337.38723438	Eh
Two Electron Energy	2313.04478543	Eh
Potential Energy	-2138.45971385	Eh
Kinetic Energy	1066.94264801	Eh
Virial Ratio	2.00428741
Dispersion correction	-0.021998804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.74503	31.08701	0.34198
y	-10.69556	8.87175	-1.82380
z	-3.23603	2.63333	-0.60270
μ [Debye]			4.95908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51706584	Eh
Final Single Point Energy	-1071.53906464
Nuclear Repulsion	1952.82538312	Eh
Dispersion correction	-0.021998804	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License