Phenothrin_RR_CONF523_octanol

Title:	Phenothrin_RR_CONF523_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417350
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_CONF523_octanol
O	-0.197202	-2.240704	-1.307172
O	-1.487220	-0.427597	-1.114256
O	2.607007	2.876508	-0.464195
C	-2.776057	-2.375213	1.060502
C	-3.708847	-2.119834	-0.088892
C	-2.290234	-2.557884	-0.368705
C	-2.922763	-3.637071	1.875473
C	-2.307169	-1.196080	1.877819
C	-4.823440	-3.030379	-0.422172
C	-1.324110	-1.614175	-0.962407
C	-6.101384	-2.688057	-0.616785
C	-7.129225	-3.724273	-0.960904
C	-6.639101	-1.292718	-0.518420
C	0.873791	-1.438905	-1.805441
C	1.460670	-0.549261	-0.744898
C	1.795492	0.760570	-1.057946
C	1.699181	-1.031421	0.539220
C	2.357298	1.586260	-0.093706
C	2.247316	-0.192966	1.497692
C	2.577202	1.120501	1.195875
C	3.680628	3.546998	0.054991
C	4.937471	2.961446	0.153143
C	3.483947	4.868925	0.426686
C	5.997362	3.711786	0.640863
C	4.556643	5.611383	0.900661
C	5.814208	5.036194	1.016780
H	-3.889744	-1.067234	-0.278989
H	-2.147771	-3.591487	-0.666866
H	-3.189797	-4.504748	1.273384
H	-3.694218	-3.513739	2.638899
H	-1.987453	-3.870688	2.388289
H	-1.304084	-1.366677	2.275846
H	-2.975725	-1.050588	2.728997
H	-2.290395	-0.263032	1.317655
H	-4.565045	-4.081066	-0.520573
H	-7.619296	-3.492573	-1.910609
H	-7.920940	-3.757480	-0.207227
H	-6.699944	-4.723150	-1.040602
H	-7.464557	-1.251966	0.196105
H	-7.049856	-0.967718	-1.477230
H	-5.902642	-0.555697	-0.206813
H	0.550967	-0.856065	-2.671039
H	1.614554	-2.159991	-2.152769
H	1.608842	1.150041	-2.052130
H	1.452976	-2.053149	0.800061
H	2.419966	-0.563017	2.500121
H	2.992645	1.764250	1.960581
H	5.095105	1.933471	-0.149028
H	2.499780	5.312367	0.341105
H	6.975851	3.255626	0.719575
H	4.401839	6.643142	1.188860
H	6.646665	5.615438	1.393938

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	1.427648
O1	C10	1.334662
O2	C10	1.207324
O3	C21	1.368128
O3	C18	1.365414
C4	C5	1.502139
C4	C8	1.509377
C4	C7	1.509300
C4	C6	1.520535
C5	H27	1.084817
C5	C9	1.477324
C5	C6	1.510843
C6	H28	1.085141
C6	C10	1.475284
C7	H31	1.091953
C7	H30	1.092325
C7	H29	1.089349
C8	H34	1.088413
C8	H32	1.092570
C8	H33	1.092080
C9	C11	1.337236
C9	H35	1.086459
C11	C12	1.499539
C11	C13	1.498595
C12	H36	1.093524
C12	H38	1.090133
C12	H37	1.093592
C13	H40	1.092548
C13	H41	1.087507
C13	H39	1.092513
C14	H42	1.092327
C14	C15	1.503544
C14	H43	1.090565
C15	C16	1.387718
C15	C17	1.392237
C16	C18	1.388218
C16	H44	1.083941
C17	C19	1.386408
C17	H45	1.082859
C18	C20	1.388635
C19	C20	1.387485
C19	H46	1.082409
C20	H47	1.082488
C21	C22	1.390021
C21	C23	1.387203
C22	C24	1.387173
C22	H48	1.083000
C23	H49	1.082843
C23	C25	1.388010
C24	C26	1.388854
C24	H50	1.082459
C25	C26	1.387730
C25	H51	1.082381
C26	H52	1.082015

Solvation input


CPCM Dielectric	-0.02667918Eh
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	-1117.87028830	Eh
Nuclear Repulsion	2162.09384234	Eh
Electronic Energy	-3279.96413065	Eh
One Electron Energy	-5814.08880090	Eh
Two Electron Energy	2534.12467026	Eh
Potential Energy	-2230.67582273	Eh
Kinetic Energy	1112.80553443	Eh
Virial Ratio	2.00455134
Dispersion correction	-0.023577419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.39374	30.79853	0.40479
y	-17.33539	16.31944	-1.01595
z	7.44312	-6.77431	0.66881
μ [Debye]			3.25839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8702883	Eh
Final Single Point Energy	-1117.89386572
CPCM Dielectric	-0.02667918	Eh
Nuclear Repulsion	2162.09384234	Eh
Dispersion correction	-0.023577419	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License