Imiprothrin_RR_CONF241_gas

Title:	Imiprothrin_RR_CONF241_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460490
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_CONF241_gas
O	0.149500	0.682915	-0.248537
O	-1.313761	1.414970	-1.765183
O	3.382799	1.980885	0.064627
O	1.775486	-2.150649	-1.002829
N	2.314331	0.074899	-0.661726
N	3.605659	-1.485020	0.230664
C	-3.059298	2.057525	0.764731
C	-3.501402	0.759751	0.163774
C	-2.031770	0.978829	0.479487
C	-3.330762	2.337788	2.224060
C	-3.126933	3.300546	-0.088739
C	-4.253518	-0.263353	0.910468
C	-1.072830	1.065690	-0.639151
C	-5.241943	-1.032012	0.447344
C	-5.897294	-2.047770	1.335342
C	-5.788114	-0.981893	-0.947162
C	1.152280	0.647108	-1.252281
C	3.300759	0.788899	-0.020845
C	2.489076	-1.309297	-0.529615
C	4.262013	-0.243452	0.533398
C	4.223992	-2.770179	0.414450
C	5.446802	-2.923016	-0.371341
C	6.457325	-3.021675	-1.009752
H	-3.720122	0.824896	-0.896101
H	-1.647975	0.466814	1.354791
H	-3.198659	1.464139	2.860706
H	-2.656395	3.112539	2.592395
H	-4.353620	2.692956	2.360420
H	-4.100639	3.776735	0.040285
H	-2.365500	4.022343	0.213170
H	-2.993037	3.096865	-1.147826
H	-3.955809	-0.410698	1.944257
H	-6.971924	-1.866365	1.417340
H	-5.782342	-3.055649	0.928242
H	-5.479453	-2.044897	2.341395
H	-6.855408	-0.747952	-0.932863
H	-5.300888	-0.247928	-1.584322
H	-5.690999	-1.955747	-1.433162
H	0.835774	0.034298	-2.095748
H	1.391216	1.651190	-1.602532
H	5.236768	-0.153708	0.042188
H	4.408120	-0.091136	1.606010
H	3.498640	-3.534764	0.133278
H	4.451520	-2.922295	1.473330
H	7.347539	-3.121337	-1.583363

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	1.339099
O1	C17	1.419279
O2	C13	1.203326
O3	C18	1.197859
O4	C19	1.200423
N5	C17	1.423566
N5	C18	1.376069
N5	C19	1.401423
N6	C21	1.437966
N6	C20	1.436642
N6	C19	1.362226
C7	C9	1.516827
C7	C8	1.496938
C7	C10	1.510590
C7	C11	1.509333
C8	C9	1.519042
C8	H24	1.084167
C8	C12	1.473083
C9	C13	1.475961
C9	H25	1.084258
C10	H26	1.089051
C10	H28	1.091319
C10	H27	1.091183
C11	H30	1.091751
C11	H31	1.086775
C11	H29	1.091562
C12	H32	1.085846
C12	C14	1.335030
C14	C16	1.498486
C14	C15	1.499930
C15	H34	1.093053
C15	H33	1.092914
C15	H35	1.089377
C16	H38	1.092712
C16	H36	1.092726
C16	H37	1.087229
C17	H40	1.089930
C17	H39	1.089564
C18	C20	1.515567
C20	H42	1.093181
C20	H41	1.095212
C21	H44	1.093680
C21	H43	1.090772
C21	C22	1.461537
C22	C23	1.199358
C23	H45	1.063693

Total SCF energy

	Value	Units
Total Energy	-1071.52104430	Eh
Nuclear Repulsion	1880.40563782	Eh
Electronic Energy	-2951.92668212	Eh
One Electron Energy	-5192.70802207	Eh
Two Electron Energy	2240.78133995	Eh
Potential Energy	-2138.46512726	Eh
Kinetic Energy	1066.94408296	Eh
Virial Ratio	2.00428979
Dispersion correction	-0.019326302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.74266	35.34367	0.60102
y	2.23863	-2.89903	-0.66040
z	8.54134	-7.52903	1.01232
μ [Debye]			3.43108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5210443	Eh
Final Single Point Energy	-1071.54037061
Nuclear Repulsion	1880.40563782	Eh
Dispersion correction	-0.019326302	Eh

Report data

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