Phenothrin_RR_CONF38_octanol

Title:	Phenothrin_RR_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417384
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_CONF38_octanol
O	0.244968	-2.461380	0.347731
O	0.767298	-2.109327	-1.791377
O	2.495060	2.012192	0.847838
C	-2.681024	-2.331462	-0.701223
C	-2.290502	-1.120963	0.091055
C	-1.419957	-1.572485	-1.073439
C	-3.807283	-2.247343	-1.704105
C	-2.598903	-3.684557	-0.035890
C	-3.007949	0.165537	0.014176
C	-0.043637	-2.074189	-0.895866
C	-3.057319	1.106805	0.964076
C	-3.864776	2.353896	0.761623
C	-2.345171	1.043462	2.281048
C	1.597384	-2.811197	0.631247
C	2.526425	-1.632667	0.520814
C	2.071282	-0.347490	0.784070
C	3.856330	-1.828339	0.163454
C	2.928065	0.732240	0.626823
C	4.716664	-0.745535	0.063999
C	4.255616	0.546079	0.275745
C	1.356581	2.457459	0.236278
C	0.881019	1.934408	-0.961594
C	0.700660	3.517164	0.851199
C	-0.260545	2.478867	-1.533137
C	-0.431183	4.057619	0.260007
C	-0.921083	3.540267	-0.931914
H	-1.876728	-1.358017	1.063940
H	-1.507937	-0.991700	-1.985448
H	-3.727776	-3.057895	-2.431284
H	-3.814684	-1.312997	-2.263904
H	-4.774313	-2.345334	-1.206294
H	-2.345041	-4.462206	-0.759359
H	-3.570072	-3.941449	0.391870
H	-1.871285	-3.726448	0.771558
H	-3.547748	0.360542	-0.907621
H	-4.688644	2.404621	1.479482
H	-4.290790	2.413709	-0.239974
H	-3.259735	3.248610	0.926829
H	-1.635951	1.871723	2.362496
H	-1.789123	0.122294	2.443603
H	-3.048070	1.157242	3.109997
H	1.932856	-3.627891	-0.011609
H	1.574448	-3.187949	1.654453
H	1.044476	-0.173762	1.083337
H	4.217325	-2.827234	-0.049322
H	5.750649	-0.903143	-0.213956
H	4.913685	1.398223	0.162528
H	1.384711	1.113077	-1.454957
H	1.081255	3.917008	1.783022
H	-0.629934	2.065586	-2.462974
H	-0.935808	4.886026	0.740627
H	-1.808946	3.959026	-1.386649

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	1.425406
O1	C10	1.334070
O2	C10	1.208632
O3	C18	1.369167
O3	C21	1.366895
C4	C5	1.498506
C4	C8	1.510059
C4	C6	1.518183
C4	C7	1.510400
C5	H27	1.083471
C5	C6	1.522421
C5	C9	1.475033
C6	H28	1.084810
C6	C10	1.475634
C7	H29	1.091836
C7	H30	1.089235
C7	H31	1.092046
C8	H32	1.092058
C8	H33	1.091852
C8	H34	1.087729
C9	H35	1.085873
C9	C11	1.338183
C11	C13	1.498527
C11	C12	1.499403
C12	H38	1.092649
C12	H37	1.090074
C12	H36	1.093916
C13	H40	1.088193
C13	H41	1.092781
C13	H39	1.093455
C14	C15	1.504741
C14	H43	1.090605
C14	H42	1.092151
C15	C17	1.390914
C15	C16	1.388574
C16	H44	1.083546
C16	C18	1.387307
C17	H45	1.083228
C17	C19	1.386553
C18	C20	1.385750
C19	H46	1.082231
C19	C20	1.387685
C20	H47	1.082600
C21	C22	1.390913
C21	C23	1.389725
C22	C24	1.387900
C22	H48	1.082450
C23	C25	1.386603
C23	H49	1.083061
C24	C26	1.387209
C24	H50	1.082518
C25	C26	1.388644
C25	H51	1.082543
C26	H52	1.081870

Solvation input


CPCM Dielectric	-0.02716435Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86742491	Eh
Nuclear Repulsion	2384.77626535	Eh
Electronic Energy	-3502.64369026	Eh
One Electron Energy	-6259.20039608	Eh
Two Electron Energy	2756.55670581	Eh
Potential Energy	-2230.67501404	Eh
Kinetic Energy	1112.80758913	Eh
Virial Ratio	2.00454691
Dispersion correction	-0.030141022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.94715	24.95727	-0.98988
y	-2.74857	2.31523	-0.43334
z	2.33614	-1.50697	0.82917
μ [Debye]			3.46205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86742491	Eh
Final Single Point Energy	-1117.89756593
CPCM Dielectric	-0.02716435	Eh
Nuclear Repulsion	2384.77626535	Eh
Dispersion correction	-0.030141022	Eh

Report data

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