Phenothrin_RR_CONF529_octanol

Title:	Phenothrin_RR_CONF529_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417349
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_CONF529_octanol
O	-0.442882	-0.467886	1.614616
O	-0.528661	-2.478653	0.645163
O	3.294624	1.614529	-1.385606
C	-2.703373	-1.001671	-1.110177
C	-3.355489	-1.933102	-0.133380
C	-2.332441	-0.928487	0.361599
C	-3.476005	0.176692	-1.652427
C	-1.734222	-1.577709	-2.113795
C	-4.760369	-1.789944	0.295387
C	-1.027966	-1.399820	0.861174
C	-5.655527	-2.772328	0.442914
C	-7.047743	-2.472131	0.912451
C	-5.390312	-4.223663	0.180598
C	0.851276	-0.763945	2.149265
C	1.921966	-0.712194	1.096508
C	2.104719	0.454292	0.359896
C	2.730093	-1.815745	0.852563
C	3.101925	0.509813	-0.603648
C	3.722752	-1.748808	-0.114622
C	3.917177	-0.587847	-0.845463
C	3.211212	2.864622	-0.835984
C	2.575772	3.846812	-1.582249
C	3.788192	3.168926	0.391513
C	2.522200	5.145767	-1.096513
C	3.717156	4.469299	0.869162
C	3.086112	5.462368	0.131460
H	-2.979663	-2.949416	-0.181883
H	-2.723464	-0.060807	0.881967
H	-4.109202	0.654275	-0.905774
H	-4.116730	-0.134217	-2.480278
H	-2.791612	0.937161	-2.033628
H	-2.265206	-1.820360	-3.036430
H	-1.249800	-2.489030	-1.770726
H	-0.954789	-0.855414	-2.365527
H	-5.085964	-0.779540	0.525902
H	-7.789316	-2.778419	0.169570
H	-7.195983	-1.411656	1.117100
H	-7.282072	-3.025777	1.826145
H	-4.414929	-4.423805	-0.258611
H	-6.144868	-4.634768	-0.494893
H	-5.462001	-4.801695	1.106210
H	0.848092	-1.729828	2.657558
H	1.015203	0.006723	2.902322
H	1.470317	1.314772	0.540211
H	2.583286	-2.727778	1.417278
H	4.352636	-2.608412	-0.303136
H	4.691541	-0.530886	-1.600184
H	2.131875	3.595753	-2.537657
H	4.295081	2.406606	0.970242
H	2.028274	5.910852	-1.681600
H	4.168297	4.706497	1.824154
H	3.038093	6.475105	0.509284

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	1.431204
O1	C10	1.333604
O2	C10	1.208241
O3	C21	1.368128
O3	C18	1.367110
C4	C8	1.509411
C4	C7	1.509813
C4	C6	1.519563
C4	C5	1.498983
C5	C9	1.475813
C5	H27	1.084662
C5	C6	1.516866
C6	H28	1.084689
C6	C10	1.474240
C7	H29	1.089273
C7	H31	1.091797
C7	H30	1.092030
C8	H34	1.092060
C8	H32	1.091824
C8	H33	1.087597
C9	H35	1.086308
C9	C11	1.337217
C11	C12	1.499616
C11	C13	1.498507
C12	H36	1.093442
C12	H38	1.093742
C12	H37	1.090167
C13	H41	1.093626
C13	H39	1.088271
C13	H40	1.093001
C14	H43	1.089906
C14	H42	1.091468
C14	C15	1.502449
C15	C17	1.389390
C15	C16	1.391648
C16	H44	1.084161
C16	C18	1.387775
C17	H45	1.082709
C17	C19	1.387552
C18	C20	1.388513
C19	C20	1.385554
C19	H46	1.082225
C20	H47	1.082815
C21	C22	1.387585
C21	C23	1.390056
C22	C24	1.387838
C22	H48	1.082996
C23	H49	1.083049
C23	C25	1.387143
C24	C26	1.387858
C24	H50	1.082425
C25	C26	1.388743
C25	H51	1.082497
C26	H52	1.081986

Solvation input


CPCM Dielectric	-0.02564327Eh
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	-1117.87063257	Eh
Nuclear Repulsion	2199.28579826	Eh
Electronic Energy	-3317.15643083	Eh
One Electron Energy	-5888.36900124	Eh
Two Electron Energy	2571.21257040	Eh
Potential Energy	-2230.67809935	Eh
Kinetic Energy	1112.80746677	Eh
Virial Ratio	2.00454990
Dispersion correction	-0.023169878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.82090	31.30794	-0.51296
y	-10.72086	11.51455	0.79369
z	-2.75019	3.32276	0.57257
μ [Debye]			2.80855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87063257	Eh
Final Single Point Energy	-1117.89380245
CPCM Dielectric	-0.02564327	Eh
Nuclear Repulsion	2199.28579826	Eh
Dispersion correction	-0.023169878	Eh

Report data

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