Phenothrin_RR_CONF673_gas

Title:	Phenothrin_RR_CONF673_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410713
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_CONF673_gas
O	-0.032440	-1.988938	-1.053021
O	-0.521022	-2.772500	0.985466
O	2.286340	2.823648	-0.862516
C	-3.229736	-3.520369	-0.421967
C	-3.398172	-2.288975	0.415187
C	-2.273040	-2.350952	-0.586789
C	-4.187058	-3.749953	-1.566170
C	-2.784386	-4.797506	0.245950
C	-4.509413	-1.329346	0.206298
C	-0.876772	-2.403610	-0.103460
C	-5.631394	-1.289313	0.925882
C	-6.686609	-0.256998	0.669079
C	-5.931373	-2.244906	2.040188
C	1.356500	-1.933936	-0.725754
C	1.707236	-0.660479	-0.009394
C	1.872944	0.511207	-0.740651
C	1.863290	-0.632247	1.370627
C	2.185323	1.697408	-0.097620
C	2.179547	0.559422	2.006423
C	2.340144	1.729312	1.283216
C	3.328740	3.681214	-0.667245
C	4.606878	3.242665	-0.340671
C	3.078111	5.033152	-0.857505
C	5.627356	4.170090	-0.196887
C	4.110185	5.947642	-0.718110
C	5.387386	5.523547	-0.381820
H	-3.066990	-2.402555	1.443470
H	-2.406623	-1.779867	-1.499381
H	-3.737373	-4.397466	-2.320795
H	-4.486386	-2.823664	-2.055031
H	-5.096924	-4.235642	-1.208546
H	-3.657636	-5.341715	0.610916
H	-2.122202	-4.625406	1.090336
H	-2.266147	-5.448592	-0.460807
H	-4.382301	-0.597427	-0.586352
H	-6.414146	0.413996	-0.144663
H	-6.864205	0.351914	1.559181
H	-7.641762	-0.724142	0.416093
H	-5.177784	-3.022043	2.151649
H	-6.892379	-2.738332	1.875092
H	-6.015036	-1.717627	2.994165
H	1.868421	-1.983063	-1.686869
H	1.650656	-2.805955	-0.139736
H	1.759247	0.509413	-1.818231
H	1.723632	-1.536344	1.947019
H	2.294108	0.580896	3.082022
H	2.581604	2.656495	1.786899
H	4.808418	2.188358	-0.202278
H	2.078607	5.357748	-1.115876
H	6.621225	3.825900	0.057811
H	3.909622	7.000516	-0.866694
H	6.188961	6.240509	-0.267189

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	1.428035
O1	C10	1.336606
O2	C10	1.203494
O3	C21	1.363872
O3	C18	1.365169
C4	C7	1.509429
C4	C8	1.508486
C4	C5	1.498509
C4	C6	1.519858
C5	H27	1.086254
C5	C6	1.507886
C5	C9	1.483030
C6	H28	1.084807
C6	C10	1.478494
C7	H29	1.091306
C7	H30	1.089309
C7	H31	1.091625
C8	H33	1.086781
C8	H32	1.091755
C8	H34	1.091783
C9	H35	1.086350
C9	C11	1.333509
C11	C13	1.498273
C11	C12	1.498366
C12	H38	1.092951
C12	H37	1.092976
C12	H36	1.089332
C13	H41	1.093204
C13	H39	1.088238
C13	H40	1.092821
C14	C15	1.502624
C14	H42	1.090054
C14	H43	1.091037
C15	C17	1.389103
C15	C16	1.391059
C16	C18	1.384970
C16	H44	1.083563
C17	C19	1.387202
C17	H45	1.081260
C18	C20	1.389854
C19	C20	1.384725
C19	H46	1.081896
C20	H47	1.082436
C21	C23	1.388074
C21	C22	1.390184
C22	H48	1.082282
C22	C24	1.386422
C23	H49	1.082186
C23	C25	1.385965
C24	C26	1.386950
C24	H50	1.082180
C25	C26	1.387152
C25	H51	1.082057
C26	H52	1.081525

Total SCF energy

	Value	Units
Total Energy	-1117.84764329	Eh
Nuclear Repulsion	2145.16319251	Eh
Electronic Energy	-3263.01083580	Eh
One Electron Energy	-5779.17114399	Eh
Two Electron Energy	2516.16030819	Eh
Potential Energy	-2230.70898489	Eh
Kinetic Energy	1112.86134160	Eh
Virial Ratio	2.00448061
Dispersion correction	-0.022990297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.17463	32.03863	-0.13600
y	-16.55156	16.60537	0.05381
z	3.58810	-3.69797	-0.10987
μ [Debye]			0.46497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84764329	Eh
Final Single Point Energy	-1117.87063359
Nuclear Repulsion	2145.16319251	Eh
Dispersion correction	-0.022990297	Eh

Report data

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