Phenothrin_RR_CONF169_octanol

Title:	Phenothrin_RR_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417459
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_CONF169_octanol
O	0.145477	-2.100078	-1.627994
O	-0.576933	-0.112552	-0.904516
O	3.891642	1.815805	0.536280
C	-2.212230	-2.111110	0.955740
C	-3.112323	-1.371355	0.007340
C	-1.890958	-2.078415	-0.529683
C	-2.650776	-3.443454	1.512132
C	-1.379601	-1.312192	1.928254
C	-4.449937	-1.874873	-0.368115
C	-0.738904	-1.303197	-1.027224
C	-5.601497	-1.199607	-0.301355
C	-6.888470	-1.832668	-0.739151
C	-5.735866	0.208253	0.193817
C	1.381382	-1.516896	-2.054667
C	2.237882	-1.130225	-0.881747
C	2.671770	0.179542	-0.738940
C	2.582270	-2.079950	0.077621
C	3.426863	0.540344	0.369945
C	3.348486	-1.711500	1.171613
C	3.767752	-0.397532	1.331025
C	3.058458	2.882440	0.345730
C	3.648783	4.061147	-0.091723
C	1.695626	2.833879	0.617327
C	2.870241	5.196549	-0.259047
C	0.928519	3.976085	0.434488
C	1.506108	5.159726	-0.003500
H	-3.013290	-0.292226	0.058154
H	-2.058845	-3.016359	-1.049079
H	-3.183294	-4.054501	0.784206
H	-3.310398	-3.300233	2.370858
H	-1.787172	-4.018550	1.852587
H	-1.145641	-0.309892	1.573847
H	-0.437354	-1.819645	2.148052
H	-1.919380	-1.203125	2.871157
H	-4.486940	-2.893776	-0.743300
H	-7.366102	-1.246360	-1.529050
H	-7.605178	-1.878325	0.085378
H	-6.743859	-2.845649	-1.115021
H	-6.501001	0.266377	0.972509
H	-6.066451	0.872311	-0.609824
H	-4.816605	0.619260	0.607481
H	1.200101	-0.664058	-2.711694
H	1.859474	-2.297258	-2.646500
H	2.405831	0.918297	-1.485872
H	2.253502	-3.106711	-0.027089
H	3.616305	-2.449279	1.916712
H	4.355341	-0.103329	2.191536
H	4.711761	4.086365	-0.297044
H	1.225809	1.922780	0.966181
H	3.335505	6.112529	-0.599981
H	-0.132836	3.935014	0.643085
H	0.899576	6.044978	-0.141696

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	1.431647
O1	C10	1.333444
O2	C10	1.207861
O3	C18	1.367658
O3	C21	1.366827
C4	C5	1.502287
C4	C7	1.508985
C4	C6	1.520120
C4	C8	1.509081
C5	H27	1.084854
C5	C9	1.477737
C5	C6	1.509987
C6	H28	1.085218
C6	C10	1.475038
C7	H30	1.092256
C7	H29	1.089417
C7	H31	1.091997
C8	H34	1.091935
C8	H32	1.088553
C8	H33	1.092543
C9	H35	1.086414
C9	C11	1.336612
C11	C13	1.498439
C11	C12	1.499577
C12	H37	1.093436
C12	H38	1.090101
C12	H36	1.093540
C13	H41	1.088616
C13	H39	1.093239
C13	H40	1.093663
C14	H43	1.089864
C14	H42	1.091733
C14	C15	1.502946
C15	C16	1.387135
C15	C17	1.393186
C16	C18	1.389233
C16	H44	1.083693
C17	H45	1.083185
C17	C19	1.385518
C18	C20	1.385457
C19	H46	1.082228
C19	C20	1.388419
C20	H47	1.082726
C21	C23	1.390480
C21	C22	1.388956
C22	H48	1.082920
C22	C24	1.386817
C23	C25	1.387991
C23	H49	1.082834
C24	C26	1.388351
C24	H50	1.082463
C25	H51	1.082439
C25	C26	1.387966
C26	H52	1.081966

Solvation input


CPCM Dielectric	-0.02510570Eh
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	-1117.87009884	Eh
Nuclear Repulsion	2240.73367613	Eh
Electronic Energy	-3358.60377498	Eh
One Electron Energy	-5971.40970462	Eh
Two Electron Energy	2612.80592964	Eh
Potential Energy	-2230.67995830	Eh
Kinetic Energy	1112.80985946	Eh
Virial Ratio	2.00454726
Dispersion correction	-0.024657444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.64765	31.96979	-0.67786
y	-10.27096	9.27511	-0.99585
z	5.84603	-5.83649	0.00954
μ [Debye]			3.06211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87009884	Eh
Final Single Point Energy	-1117.89475629
CPCM Dielectric	-0.0251057	Eh
Nuclear Repulsion	2240.73367613	Eh
Dispersion correction	-0.024657444	Eh

Report data

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