Imiprothrin_RR_CONF33_gas

Title:	Imiprothrin_RR_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418670
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_CONF33_gas
O	0.362603	1.465660	1.361535
O	-0.103462	-0.696541	1.021375
O	1.984051	2.222200	-1.147808
O	3.021819	-1.411569	1.404804
N	2.346573	0.574235	0.415184
N	3.139110	-1.046252	-0.866020
C	-2.508036	0.702333	-0.505667
C	-2.972347	-0.031755	0.715856
C	-1.835794	0.944706	0.838212
C	-3.340971	1.844895	-1.031423
C	-1.783942	-0.057892	-1.590302
C	-4.271413	0.258651	1.377468
C	-0.466496	0.447031	1.083444
C	-5.456253	-0.176120	0.946369
C	-6.720807	0.127483	1.690686
C	-5.626828	-1.002661	-0.291619
C	1.732011	1.178707	1.558449
C	2.359857	1.125546	-0.841620
C	2.854045	-0.735626	0.428533
C	2.932084	0.060325	-1.755733
C	3.837459	-2.244672	-1.243513
C	5.202215	-1.981199	-1.695096
C	6.312330	-1.750180	-2.086077
H	-2.654588	-1.070739	0.761244
H	-2.052212	1.910385	1.282870
H	-3.839246	2.396936	-0.236255
H	-2.719226	2.545296	-1.591136
H	-4.116784	1.474935	-1.704798
H	-2.500770	-0.411699	-2.334184
H	-1.070668	0.588869	-2.106207
H	-1.246883	-0.925331	-1.212979
H	-4.237247	0.846561	2.290276
H	-7.214926	-0.791445	2.015810
H	-6.540536	0.740141	2.573100
H	-7.434855	0.655662	1.053886
H	-6.058797	-1.976857	-0.048805
H	-6.320568	-0.522561	-0.986256
H	-4.690367	-1.175402	-0.818438
H	2.187385	2.144856	1.763189
H	1.889471	0.509371	2.405007
H	2.224048	-0.166719	-2.557991
H	3.862810	0.410544	-2.213268
H	3.286734	-2.760793	-2.035512
H	3.849088	-2.911218	-0.380192
H	7.302433	-1.553006	-2.420074

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	1.342514
O1	C17	1.412939
O2	C13	1.201417
O3	C18	1.199013
O4	C19	1.199230
N5	C18	1.372471
N5	C17	1.431827
N5	C19	1.404792
N6	C20	1.434908
N6	C21	1.437499
N6	C19	1.361476
C7	C9	1.522059
C7	C10	1.508525
C7	C11	1.509532
C7	C8	1.498862
C8	C12	1.486485
C8	H24	1.087437
C8	C9	1.503396
C9	H25	1.084939
C9	C13	1.477429
C10	H27	1.091058
C10	H26	1.088724
C10	H28	1.091875
C11	H31	1.087775
C11	H29	1.091963
C11	H30	1.092345
C12	H32	1.086289
C12	C14	1.333686
C14	C15	1.498426
C14	C16	1.498292
C15	H33	1.092835
C15	H34	1.089267
C15	H35	1.092864
C16	H36	1.092984
C16	H38	1.088272
C16	H37	1.092837
C17	H40	1.090626
C17	H39	1.087533
C18	C20	1.515830
C20	H42	1.094643
C20	H41	1.093838
C21	H44	1.090753
C21	C22	1.461473
C21	H43	1.094048
C22	C23	1.199413
C23	H45	1.063360

Total SCF energy

	Value	Units
Total Energy	-1071.51604731	Eh
Nuclear Repulsion	1958.91071667	Eh
Electronic Energy	-3030.42676398	Eh
One Electron Energy	-5349.96685035	Eh
Two Electron Energy	2319.54008637	Eh
Potential Energy	-2138.45961953	Eh
Kinetic Energy	1066.94357222	Eh
Virial Ratio	2.00428558
Dispersion correction	-0.022688280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.99217	35.67164	-0.32053
y	-0.22186	0.19504	-0.02682
z	-6.09591	5.20187	-0.89404
μ [Debye]			2.41508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51604731	Eh
Final Single Point Energy	-1071.53873559
Nuclear Repulsion	1958.91071667	Eh
Dispersion correction	-0.022688280	Eh

Report data

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