Phenothrin_RR_CONF168_gas

Title:	Phenothrin_RR_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410835
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_CONF168_gas
O	0.149691	-2.120777	-1.627086
O	-0.545199	-0.119739	-0.906538
O	3.830718	1.773956	0.581413
C	-2.209266	-2.008675	1.007641
C	-3.093495	-1.340184	-0.004831
C	-1.856181	-2.071654	-0.467419
C	-2.650740	-3.305872	1.641136
C	-1.404902	-1.141271	1.945457
C	-4.424897	-1.861721	-0.370630
C	-0.711455	-1.306985	-1.005716
C	-5.569886	-1.176176	-0.399157
C	-6.850867	-1.835909	-0.815547
C	-5.703819	0.272430	-0.039032
C	1.368881	-1.538668	-2.085824
C	2.268210	-1.171564	-0.938923
C	2.637201	0.149580	-0.740874
C	2.706696	-2.151494	-0.053688
C	3.424267	0.495065	0.350203
C	3.506732	-1.801587	1.021137
C	3.862090	-0.478499	1.235106
C	2.982548	2.828571	0.410483
C	3.575575	4.051253	0.122417
C	1.603690	2.734895	0.559104
C	2.787223	5.181416	-0.016433
C	0.827798	3.874177	0.404700
C	1.408876	5.099857	0.118746
H	-2.987881	-0.261325	-0.033323
H	-2.003881	-3.041501	-0.930657
H	-3.322919	-3.111790	2.478806
H	-1.789142	-3.854851	2.025029
H	-3.174354	-3.962072	0.947469
H	-1.150524	-0.174817	1.516909
H	-0.473618	-1.634581	2.231463
H	-1.976245	-0.959791	2.857614
H	-4.465568	-2.909346	-0.654924
H	-7.286790	-1.333886	-1.683144
H	-7.597792	-1.784742	-0.019310
H	-6.708744	-2.884550	-1.074197
H	-6.448443	0.402268	0.749371
H	-6.054896	0.853112	-0.894766
H	-4.778624	0.722919	0.310452
H	1.170157	-0.670652	-2.718000
H	1.823608	-2.311352	-2.706117
H	2.283431	0.911921	-1.423300
H	2.419656	-3.185108	-0.201240
H	3.850993	-2.562535	1.708946
H	4.475985	-0.195569	2.079858
H	4.650667	4.107849	0.013097
H	1.126946	1.788628	0.778122
H	3.256202	6.130726	-0.239575
H	-0.245795	3.793704	0.511713
H	0.794485	5.982135	0.001751

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	1.426785
O1	C10	1.337883
O2	C10	1.202926
O3	C18	1.361698
O3	C21	1.364120
C4	C5	1.501280
C4	C7	1.509614
C4	C6	1.518037
C4	C8	1.509599
C5	H27	1.084391
C5	C9	1.475954
C5	C6	1.509961
C6	H28	1.084900
C6	C10	1.478134
C7	H29	1.091414
C7	H31	1.089011
C7	H30	1.091377
C8	H34	1.091512
C8	H32	1.087380
C8	H33	1.091991
C9	H35	1.086276
C9	C11	1.334835
C11	C13	1.498695
C11	C12	1.499847
C12	H37	1.092936
C12	H38	1.089379
C12	H36	1.093060
C13	H40	1.092121
C13	H41	1.086768
C13	H39	1.092201
C14	H43	1.090220
C14	H42	1.092057
C14	C15	1.502977
C15	C16	1.385929
C15	C17	1.391465
C16	C18	1.388986
C16	H44	1.082600
C17	H45	1.082830
C17	C19	1.384825
C18	C20	1.386567
C19	H46	1.081961
C19	C20	1.386587
C20	H47	1.081907
C21	C22	1.389106
C21	C23	1.390005
C22	C24	1.384936
C22	H48	1.082117
C23	C25	1.387016
C23	H49	1.081977
C24	H50	1.082092
C24	C26	1.387359
C25	H51	1.081910
C25	C26	1.386259
C26	H52	1.081471

Total SCF energy

	Value	Units
Total Energy	-1117.84769856	Eh
Nuclear Repulsion	2245.65884505	Eh
Electronic Energy	-3363.50654360	Eh
One Electron Energy	-5980.15667714	Eh
Two Electron Energy	2616.65013353	Eh
Potential Energy	-2230.71296334	Eh
Kinetic Energy	1112.86526479	Eh
Virial Ratio	2.00447712
Dispersion correction	-0.024599733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.55239	32.00398	-0.54841
y	-9.54508	8.90677	-0.63830
z	5.46410	-5.44390	0.02020
μ [Debye]			2.13963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84769856	Eh
Final Single Point Energy	-1117.87229829
Nuclear Repulsion	2245.65884505	Eh
Dispersion correction	-0.024599733	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License