Phenothrin_RS_CONF432_octanol

Title:	Phenothrin_RS_CONF432_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462257
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF432_octanol
O	-1.769507	2.267599	-0.313635
O	-1.104817	0.569550	0.970095
O	3.979879	0.925896	-0.831644
C	-3.693678	-0.808887	-0.143437
C	-4.146301	-0.166824	1.131587
C	-3.353760	0.649206	0.110035
C	-4.740167	-1.037122	-1.208434
C	-2.629708	-1.877302	-0.134692
C	-3.617058	-0.534088	2.458641
C	-1.972356	1.112257	0.328307
C	-4.343852	-0.724588	3.566480
C	-3.677561	-1.109115	4.854409
C	-5.833328	-0.593107	3.665807
C	-0.456525	2.823573	-0.270850
C	0.526056	2.030787	-1.086541
C	1.799007	1.788914	-0.585278
C	0.182676	1.551109	-2.346774
C	2.721769	1.088385	-1.346759
C	1.110288	0.839078	-3.092806
C	2.386806	0.604931	-2.604127
C	4.533740	-0.324236	-0.804697
C	5.904981	-0.412495	-1.003329
C	3.781916	-1.462828	-0.538944
C	6.527175	-1.650375	-0.930389
C	4.417574	-2.694894	-0.477539
C	5.788221	-2.797000	-0.672746
H	-5.191659	0.121172	1.129466
H	-3.952195	1.355842	-0.452965
H	-5.246131	-1.992372	-1.053264
H	-4.287803	-1.059162	-2.202316
H	-5.500949	-0.255218	-1.206795
H	-2.086170	-1.885708	-1.081691
H	-3.103866	-2.854591	-0.022670
H	-1.899095	-1.779632	0.663229
H	-2.546224	-0.671701	2.543480
H	-3.904012	-0.388013	5.644641
H	-2.593652	-1.170909	4.757495
H	-4.038888	-2.077777	5.210898
H	-6.104663	0.172542	4.397223
H	-6.274974	-1.526387	4.024695
H	-6.323883	-0.341536	2.728031
H	-0.111841	2.931753	0.759683
H	-0.572556	3.826038	-0.684537
H	2.075231	2.141672	0.401693
H	-0.805486	1.729500	-2.752011
H	0.841252	0.467930	-4.073260
H	3.108656	0.057052	-3.197032
H	6.478520	0.482702	-1.209340
H	2.713770	-1.397233	-0.372778
H	7.596563	-1.716136	-1.084670
H	3.831521	-3.580749	-0.268880
H	6.276263	-3.761338	-0.622071

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	1.337181
O1	C14	1.426485
O2	C10	1.207910
O3	C18	1.369156
O3	C21	1.367596
C4	C8	1.507853
C4	C7	1.510447
C4	C5	1.497598
C4	C6	1.518495
C5	C9	1.475145
C5	C6	1.528919
C5	H27	1.084306
C6	C10	1.473206
C6	H28	1.083710
C7	H30	1.092209
C7	H29	1.092053
C7	H31	1.090947
C8	H33	1.092002
C8	H32	1.091930
C8	H34	1.086284
C9	H35	1.082968
C9	C11	1.338591
C11	C12	1.500189
C11	C13	1.498563
C12	H37	1.089986
C12	H38	1.093594
C12	H36	1.093497
C13	H39	1.093074
C13	H41	1.087822
C13	H40	1.093098
C14	H42	1.092020
C14	H43	1.090659
C14	C15	1.503106
C15	C17	1.391470
C15	C16	1.389306
C16	H44	1.083905
C16	C18	1.386392
C17	C19	1.387089
C17	H45	1.082822
C18	C20	1.388129
C19	C20	1.386770
C19	H46	1.082322
C20	H47	1.082947
C21	C22	1.388361
C21	C23	1.390056
C22	H48	1.082943
C22	C24	1.387369
C23	H49	1.082982
C23	C25	1.387739
C24	C26	1.388230
C24	H50	1.082459
C25	C26	1.388238
C25	H51	1.082467
C26	H52	1.081989

Solvation input


CPCM Dielectric	-0.02540791Eh
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	-1117.86738143	Eh
Nuclear Repulsion	2197.59424118	Eh
Electronic Energy	-3315.46162261	Eh
One Electron Energy	-5885.24067436	Eh
Two Electron Energy	2569.77905175	Eh
Potential Energy	-2230.67140109	Eh
Kinetic Energy	1112.80401966	Eh
Virial Ratio	2.00455009
Dispersion correction	-0.023347726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.67999	28.49270	-1.18729
y	-12.47177	12.33735	-0.13442
z	11.53504	-12.19826	-0.66322
μ [Debye]			3.47361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86738143	Eh
Final Single Point Energy	-1117.89072916
CPCM Dielectric	-0.02540791	Eh
Nuclear Repulsion	2197.59424118	Eh
Dispersion correction	-0.023347726	Eh

Report data

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