Phenothrin_RS_CONF360_octanol

Title:	Phenothrin_RS_CONF360_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405980
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_RS_CONF360_octanol
O	-2.261208	1.956503	-1.229126
O	-1.801877	-0.190467	-1.629677
O	3.134594	0.342789	-1.529147
C	-4.280427	-0.847780	0.097199
C	-3.232525	-0.600694	1.138585
C	-3.452384	0.415734	0.008517
C	-5.715739	-0.625098	0.515185
C	-4.138177	-1.968649	-0.903528
C	-1.989093	-1.385091	1.248122
C	-2.429796	0.648126	-1.027264
C	-1.400945	-1.773683	2.385668
C	-0.115546	-2.545828	2.350547
C	-1.909379	-1.491546	3.766534
C	-1.255984	2.374264	-2.163741
C	0.107580	2.363918	-1.533670
C	1.012500	1.343825	-1.808953
C	0.461630	3.366893	-0.636157
C	2.255946	1.341266	-1.197847
C	1.710307	3.355372	-0.031925
C	2.617168	2.343752	-0.308316
C	3.642338	-0.453809	-0.542242
C	2.958666	-0.719553	0.638871
C	4.879161	-1.038045	-0.787641
C	3.535126	-1.562482	1.579673
C	5.435331	-1.886143	0.157735
C	4.772044	-2.146985	1.349461
H	-3.620365	-0.232042	2.081486
H	-3.957613	1.321857	0.322172
H	-6.341091	-0.388807	-0.348502
H	-5.813238	0.194333	1.228710
H	-6.123492	-1.522972	0.984248
H	-4.616550	-1.705113	-1.848916
H	-4.646329	-2.855483	-0.519256
H	-3.112937	-2.252554	-1.119522
H	-1.500250	-1.667191	0.323541
H	-0.234120	-3.532137	2.807851
H	0.661038	-2.033955	2.925535
H	0.254885	-2.689408	1.335527
H	-2.906035	-1.058148	3.793668
H	-1.237336	-0.809926	4.293077
H	-1.936780	-2.409499	4.357392
H	-1.542935	3.389162	-2.436137
H	-1.285913	1.764125	-3.067306
H	0.756424	0.552707	-2.502537
H	-0.235585	4.166295	-0.416281
H	1.985900	4.144244	0.655780
H	3.594769	2.340524	0.157842
H	1.986457	-0.283641	0.832581
H	5.399416	-0.828826	-1.714148
H	3.002985	-1.764894	2.500353
H	6.399406	-2.337813	-0.038226
H	5.212716	-2.802275	2.089004

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	C10	1.334549
O1	C14	1.434749
O2	C10	1.208479
O3	C21	1.366146
O3	C18	1.370671
C4	C7	1.511430
C4	C8	1.509317
C4	C6	1.513270
C4	C5	1.497877
C5	H27	1.084152
C5	C6	1.535747
C5	C9	1.474246
C6	H28	1.083833
C6	C10	1.473952
C7	H29	1.092178
C7	H30	1.090913
C7	H31	1.091998
C8	H34	1.085529
C8	H32	1.091811
C8	H33	1.091951
C9	C11	1.338257
C9	H35	1.083235
C11	C13	1.498298
C11	C12	1.499897
C12	H37	1.093484
C12	H36	1.093614
C12	H38	1.090000
C13	H40	1.092472
C13	H41	1.092017
C13	H39	1.087149
C14	H42	1.089293
C14	H43	1.090686
C14	C15	1.502133
C15	C16	1.391133
C15	C17	1.391704
C16	C18	1.385502
C16	H44	1.082821
C17	H45	1.083281
C17	C19	1.387236
C18	C20	1.388065
C19	H46	1.082224
C19	C20	1.386421
C20	H47	1.083059
C21	C22	1.390344
C21	C23	1.389706
C22	H48	1.082928
C22	C24	1.388504
C23	H49	1.082983
C23	C25	1.386482
C24	H50	1.082495
C24	C26	1.387302
C25	H51	1.082519
C25	C26	1.388596
C26	H52	1.081906

Solvation input


CPCM Dielectric	-0.02437055Eh
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	-1117.86652776	Eh
Nuclear Repulsion	2280.19679564	Eh
Electronic Energy	-3398.06332339	Eh
One Electron Energy	-6050.44786061	Eh
Two Electron Energy	2652.38453722	Eh
Potential Energy	-2230.67746570	Eh
Kinetic Energy	1112.81093794	Eh
Virial Ratio	2.00454308
Dispersion correction	-0.025281153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.11556	18.48481	-0.63075
y	-12.61581	13.36618	0.75037
z	15.70791	-14.49055	1.21736
μ [Debye]			3.97275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86652776	Eh
Final Single Point Energy	-1117.89180891
CPCM Dielectric	-0.02437055	Eh
Nuclear Repulsion	2280.19679564	Eh
Dispersion correction	-0.025281153	Eh

Report data

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