Imiprothrin_RR_CONF121_gas

Title:	Imiprothrin_RR_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411909
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_CONF121_gas
O	0.096962	0.110318	-1.041038
O	-1.054094	2.020884	-1.278697
O	2.185522	1.762045	0.755372
O	3.075174	-1.519142	-2.278983
N	2.390435	0.276913	-0.986798
N	4.148138	-0.893138	-0.337254
C	-2.355186	0.923487	1.384145
C	-3.312720	0.824480	0.232898
C	-1.919497	0.259337	0.089449
C	-2.525777	0.010714	2.574702
C	-1.816283	2.283090	1.758220
C	-4.470678	-0.090518	0.233923
C	-0.952563	0.920573	-0.810136
C	-5.738925	0.229216	-0.032383
C	-6.815489	-0.814105	-0.007214
C	-6.217820	1.608265	-0.370359
C	1.219195	0.640300	-1.718816
C	2.738246	0.846314	0.214670
C	3.201121	-0.818314	-1.311271
C	3.949376	0.078131	0.702150
C	5.116358	-1.953275	-0.258398
C	4.941558	-2.770413	0.939935
C	4.803277	-3.414235	1.942309
H	-3.452564	1.758152	-0.300480
H	-1.818228	-0.819550	0.139976
H	-3.270448	0.416704	3.261480
H	-2.847721	-0.993162	2.301105
H	-1.585131	-0.082327	3.120023
H	-0.806146	2.204979	2.164941
H	-1.780844	2.971205	0.917292
H	-2.452027	2.728514	2.525626
H	-4.258080	-1.129293	0.470237
H	-7.592070	-0.560995	0.719249
H	-7.311654	-0.890359	-0.978090
H	-6.427572	-1.799769	0.247379
H	-5.425854	2.352807	-0.397705
H	-6.716576	1.617284	-1.342552
H	-6.957589	1.944491	0.360542
H	1.288021	0.200970	-2.712713
H	1.153254	1.724273	-1.796754
H	4.804567	0.749327	0.824413
H	3.740184	-0.383435	1.672003
H	6.130136	-1.540702	-0.270048
H	5.013150	-2.568394	-1.153398
H	4.683189	-3.997790	2.823368

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	1.345857
O1	C17	1.414097
O2	C13	1.200226
O3	C18	1.198510
O4	C19	1.201453
N5	C17	1.428182
N5	C18	1.374305
N5	C19	1.400720
N6	C21	1.437901
N6	C19	1.360569
N6	C20	1.436395
C7	C11	1.509592
C7	C8	1.500681
C7	C10	1.509862
C7	C9	1.518933
C8	H24	1.084339
C8	C12	1.475835
C8	C9	1.510309
C9	H25	1.084807
C9	C13	1.476972
C10	H28	1.091259
C10	H26	1.091342
C10	H27	1.089160
C11	H30	1.087161
C11	H31	1.091552
C11	H29	1.091742
C12	H32	1.086322
C12	C14	1.334766
C14	C15	1.499381
C14	C16	1.498447
C15	H34	1.092975
C15	H33	1.093111
C15	H35	1.089418
C16	H38	1.092942
C16	H36	1.087337
C16	H37	1.092702
C17	H39	1.088843
C17	H40	1.088770
C18	C20	1.514786
C20	H42	1.094267
C20	H41	1.093985
C21	C22	1.460915
C21	H43	1.094577
C21	H44	1.090893
C22	C23	1.199326
C23	H45	1.063589

Total SCF energy

	Value	Units
Total Energy	-1071.51962632	Eh
Nuclear Repulsion	1903.70465768	Eh
Electronic Energy	-2975.22428400	Eh
One Electron Energy	-5239.45106689	Eh
Two Electron Energy	2264.22678290	Eh
Potential Energy	-2138.46490656	Eh
Kinetic Energy	1066.94528025	Eh
Virial Ratio	2.00428733
Dispersion correction	-0.020182923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.71982	34.44198	0.72217
y	2.49455	-3.17682	-0.68227
z	11.78634	-10.81785	0.96849
μ [Debye]			3.52659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51962632	Eh
Final Single Point Energy	-1071.53980924
Nuclear Repulsion	1903.70465768	Eh
Dispersion correction	-0.020182923	Eh

Report data

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