Phenothrin_RR_CONF100_gas

Title:	Phenothrin_RR_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417687
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF100_gas
O	0.336782	-1.917332	-1.485360
O	0.062446	-3.181587	0.340455
O	2.002765	2.182066	1.041958
C	-2.987643	-2.941821	-0.397737
C	-2.642886	-1.952604	0.661174
C	-1.803485	-2.013042	-0.602401
C	-4.175911	-2.666916	-1.288529
C	-2.772408	-4.410556	-0.127017
C	-3.481128	-0.758756	0.941392
C	-0.400407	-2.459151	-0.500976
C	-3.013735	0.449964	1.258035
C	-3.937968	1.597075	1.535408
C	-1.554373	0.772501	1.356195
C	1.743610	-2.087037	-1.394873
C	2.352796	-1.197520	-0.343867
C	1.879442	0.098768	-0.171784
C	3.404950	-1.654865	0.437603
C	2.464107	0.926493	0.776849
C	3.986406	-0.817617	1.377475
C	3.524647	0.475814	1.550817
C	1.526025	2.982884	0.048523
C	2.104521	3.040471	-1.214098
C	0.453971	3.805928	0.366332
C	1.590498	3.916403	-2.157720
C	-0.042872	4.683842	-0.583993
C	0.516402	4.739278	-1.851886
H	-2.143077	-2.381949	1.526545
H	-1.966353	-1.213557	-1.316072
H	-4.064995	-3.181635	-2.244309
H	-4.304481	-1.604787	-1.496875
H	-5.096386	-3.027520	-0.824532
H	-2.582028	-4.954536	-1.054290
H	-3.671532	-4.834823	0.323883
H	-1.941120	-4.597946	0.547652
H	-4.557567	-0.902649	0.906519
H	-4.985380	1.315892	1.432590
H	-3.743419	2.428171	0.852658
H	-3.791664	1.984314	2.546710
H	-1.269350	1.507179	0.598033
H	-0.909602	-0.095592	1.241296
H	-1.323791	1.224502	2.324011
H	2.119645	-1.817103	-2.383201
H	2.006385	-3.130792	-1.210399
H	1.047861	0.457128	-0.765862
H	3.759862	-2.671308	0.325001
H	4.803439	-1.177812	1.988297
H	3.966881	1.133347	2.287328
H	2.950305	2.411950	-1.460560
H	0.021382	3.756207	1.357015
H	2.042368	3.957428	-3.140028
H	-0.877151	5.324385	-0.329995
H	0.122811	5.421068	-2.593340

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	C14	1.419913
O1	C10	1.343885
O2	C10	1.201729
O3	C21	1.362169
O3	C18	1.363665
C4	C5	1.489530
C4	C8	1.508906
C4	C6	1.518798
C4	C7	1.510319
C5	H27	1.087664
C5	C6	1.518179
C5	C9	1.485411
C6	H28	1.083987
C6	C10	1.475781
C7	H29	1.091216
C7	H30	1.089980
C7	H31	1.092063
C8	H33	1.091667
C8	H34	1.086891
C8	H32	1.091785
C9	C11	1.334063
C9	H35	1.086574
C11	C13	1.497799
C11	C12	1.499002
C12	H38	1.092745
C12	H36	1.089361
C12	H37	1.093031
C13	H41	1.092767
C13	H39	1.093526
C13	H40	1.087436
C14	H43	1.092019
C14	C15	1.505643
C14	H42	1.091356
C15	C16	1.390697
C15	C17	1.388124
C16	H44	1.082995
C16	C18	1.388116
C17	H45	1.082496
C17	C19	1.386519
C18	C20	1.388122
C19	C20	1.384281
C19	H46	1.081844
C20	H47	1.081836
C21	C23	1.388418
C21	C22	1.390031
C22	H48	1.082189
C22	C24	1.386326
C23	C25	1.385894
C23	H49	1.082154
C24	H50	1.082034
C24	C26	1.387206
C25	C26	1.386872
C25	H51	1.082050
C26	H52	1.081437

Total SCF energy

	Value	Units
Total Energy	-1117.84621067	Eh
Nuclear Repulsion	2316.43014950	Eh
Electronic Energy	-3434.27636017	Eh
One Electron Energy	-6121.56846353	Eh
Two Electron Energy	2687.29210335	Eh
Potential Energy	-2230.70137426	Eh
Kinetic Energy	1112.85516359	Eh
Virial Ratio	2.00448490
Dispersion correction	-0.027294674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.74948	22.57986	-0.16963
y	-4.63609	5.07748	0.44138
z	-0.10211	-0.53082	-0.63293
μ [Debye]			2.00816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84621067	Eh
Final Single Point Energy	-1117.87350534
Nuclear Repulsion	2316.4301495	Eh
Dispersion correction	-0.027294674	Eh

Report data

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