Phenothrin_RR_CONF607_gas

Title:	Phenothrin_RR_CONF607_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461641
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF607_gas
O	0.002932	-1.652593	-1.325320
O	0.230050	-3.662250	-0.367073
O	3.549495	1.983938	0.564177
C	-2.118151	-1.327728	0.937910
C	-2.715832	-1.373451	-0.438708
C	-1.775135	-2.465737	-0.007556
C	-2.986219	-1.696433	2.116196
C	-1.101855	-0.259669	1.261123
C	-4.150313	-1.688127	-0.665877
C	-0.419377	-2.670794	-0.568470
C	-5.138444	-0.794516	-0.607864
C	-6.562066	-1.179690	-0.871255
C	-4.915092	0.651677	-0.286114
C	1.344867	-1.700710	-1.814248
C	2.318334	-1.201104	-0.784846
C	2.461496	0.169646	-0.597364
C	3.059754	-2.083716	-0.009483
C	3.337162	0.652215	0.365220
C	3.944026	-1.591344	0.939240
C	4.083538	-0.228117	1.137215
C	2.525741	2.867292	0.376426
C	2.782008	4.002250	-0.377441
C	1.279098	2.673986	0.959347
C	1.783868	4.950503	-0.546925
C	0.287294	3.623514	0.772757
C	0.532475	4.763519	0.020005
H	-2.288060	-0.658471	-1.135413
H	-2.229376	-3.413587	0.262343
H	-2.372433	-2.025265	2.956610
H	-3.688969	-2.494403	1.881274
H	-3.571629	-0.835442	2.445712
H	-0.548860	0.082726	0.389696
H	-0.377978	-0.616088	1.996996
H	-1.607592	0.607850	1.692171
H	-4.397123	-2.717918	-0.907991
H	-6.664674	-2.240353	-1.097179
H	-6.972790	-0.616287	-1.712938
H	-7.195279	-0.956078	-0.008985
H	-5.521452	0.955745	0.570789
H	-5.220480	1.287093	-1.121480
H	-3.875741	0.878456	-0.056234
H	1.344257	-1.050115	-2.688720
H	1.599707	-2.709701	-2.140512
H	1.891257	0.858523	-1.209823
H	2.938700	-3.149944	-0.142355
H	4.524749	-2.277608	1.541251
H	4.768075	0.161046	1.879335
H	3.759813	4.138266	-0.820315
H	1.085979	1.791774	1.556427
H	1.986826	5.836475	-1.133940
H	-0.683359	3.470946	1.226255
H	-0.245362	5.501857	-0.119822

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	1.429040
O1	C10	1.337124
O2	C10	1.202207
O3	C18	1.363142
O3	C21	1.365151
C4	C6	1.518759
C4	C7	1.509253
C4	C5	1.501463
C4	C8	1.509329
C5	C9	1.486056
C5	C6	1.504623
C5	H27	1.086086
C6	H28	1.085173
C6	C10	1.481470
C7	H31	1.092058
C7	H29	1.091403
C7	H30	1.088945
C8	H32	1.087393
C8	H33	1.092035
C8	H34	1.092777
C9	H35	1.086280
C9	C11	1.333533
C11	C13	1.498293
C11	C12	1.498143
C12	H38	1.092918
C12	H36	1.089301
C12	H37	1.092954
C13	H41	1.088358
C13	H40	1.093093
C13	H39	1.092892
C14	C15	1.502302
C14	H43	1.090621
C14	H42	1.089943
C15	C16	1.390899
C15	C17	1.389207
C16	C18	1.387888
C16	H44	1.083896
C17	H45	1.081273
C17	C19	1.387243
C18	C20	1.388538
C19	C20	1.384574
C19	H46	1.081950
C20	H47	1.082026
C21	C23	1.389706
C21	C22	1.386405
C22	H48	1.082008
C22	C24	1.387152
C23	C25	1.385675
C23	H49	1.082635
C24	H50	1.082000
C24	C26	1.386491
C25	C26	1.387934
C25	H51	1.082176
C26	H52	1.081538

Total SCF energy

	Value	Units
Total Energy	-1117.84458090	Eh
Nuclear Repulsion	2278.63010118	Eh
Electronic Energy	-3396.47468208	Eh
One Electron Energy	-6045.68791913	Eh
Two Electron Energy	2649.21323705	Eh
Potential Energy	-2230.70681287	Eh
Kinetic Energy	1112.86223198	Eh
Virial Ratio	2.00447706
Dispersion correction	-0.026976092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.49705	30.76322	-0.73383
y	0.07300	0.80081	0.87381
z	3.70648	-3.81745	-0.11096
μ [Debye]			2.91407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8445809	Eh
Final Single Point Energy	-1117.87155699
Nuclear Repulsion	2278.63010118	Eh
Dispersion correction	-0.026976092	Eh

Report data

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