Bioresmethrin_CONF376_octanol

Title:	Bioresmethrin_CONF376_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454547
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF376_octanol
O	-1.411433	1.896579	1.082565
O	-0.577115	-0.115444	1.589632
O	1.558683	1.779242	-1.867241
C	-3.054942	-0.986655	-0.180749
C	-3.296776	-1.291769	1.267675
C	-2.849705	0.097464	0.866144
C	-1.870431	-1.628200	-0.860425
C	-4.229903	-0.794799	-1.108150
C	-4.650278	-1.472081	1.831173
C	-1.500103	0.571010	1.223388
C	-5.055406	-2.472338	2.620531
C	-6.459293	-2.514139	3.145424
C	-4.189836	-3.612767	3.065031
C	-0.141069	2.505664	1.300349
C	0.770897	2.290387	0.142076
C	2.177893	2.550816	0.109165
C	0.452556	1.828017	-1.088607
C	2.602245	2.221281	-1.134493
C	3.946598	2.198453	-1.769882
C	4.522713	0.802285	-1.811792
C	4.128934	-0.102127	-2.794862
C	5.429696	0.384653	-0.842421
C	4.629109	-1.396636	-2.805363
C	5.934632	-0.908575	-0.852949
C	5.533473	-1.804877	-1.833725
H	-2.515161	-1.889100	1.724624
H	-3.612094	0.869269	0.868242
H	-1.050353	-1.849553	-0.180718
H	-2.177929	-2.571717	-1.316230
H	-1.482737	-0.992286	-1.659628
H	-4.614530	-1.761028	-1.441819
H	-5.054435	-0.252067	-0.647283
H	-3.927867	-0.236318	-1.996488
H	-5.375863	-0.702740	1.582591
H	-6.982414	-3.410298	2.800308
H	-7.042124	-1.645702	2.837829
H	-6.469030	-2.554696	4.238215
H	-4.689269	-4.566976	2.879011
H	-4.011269	-3.565738	4.143014
H	-3.220859	-3.649760	2.570948
H	0.313427	2.148006	2.227107
H	-0.355438	3.566923	1.434664
H	2.790965	2.924301	0.914855
H	-0.470565	1.510709	-1.548134
H	4.603538	2.854072	-1.197215
H	3.887376	2.612341	-2.780105
H	3.429477	0.207098	-3.562734
H	5.746310	1.077707	-0.071457
H	4.313250	-2.087971	-3.576498
H	6.642458	-1.215161	-0.093095
H	5.926224	-2.813627	-1.843244

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	1.335974
O1	C14	1.425566
O2	C10	1.207170
O3	C17	1.353576
O3	C18	1.349570
C4	C7	1.508843
C4	C6	1.520993
C4	C8	1.509111
C4	C5	1.499837
C5	C9	1.477163
C5	C6	1.513627
C5	H26	1.084679
C6	H27	1.084861
C6	C10	1.474210
C7	H28	1.087900
C7	H30	1.092437
C7	H29	1.092034
C8	H32	1.089408
C8	H33	1.091912
C8	H31	1.092187
C9	H34	1.086348
C9	C11	1.337060
C11	C12	1.499386
C11	C13	1.499123
C12	H36	1.090179
C12	H37	1.093587
C12	H35	1.093555
C13	H38	1.092955
C13	H39	1.093684
C13	H40	1.088303
C14	H41	1.092413
C14	H42	1.090993
C14	C15	1.489840
C15	C16	1.431274
C15	C17	1.352667
C16	H43	1.079113
C16	C18	1.354752
C17	H44	1.078889
C18	C19	1.487120
C19	H46	1.093326
C19	H45	1.090575
C19	C20	1.510943
C20	C22	1.391659
C20	C21	1.392641
C21	C23	1.387818
C21	H47	1.083738
C22	H48	1.083953
C22	C24	1.388348
C23	C25	1.388746
C23	H49	1.082756
C24	H50	1.082770
C24	C25	1.387879
C25	H51	1.082553

Solvation input


CPCM Dielectric	-0.02789869Eh
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	-1079.75362317	Eh
Nuclear Repulsion	2069.29447129	Eh
Electronic Energy	-3149.04809447	Eh
One Electron Energy	-5578.02306952	Eh
Two Electron Energy	2428.97497505	Eh
Potential Energy	-2154.60770263	Eh
Kinetic Energy	1074.85407946	Eh
Virial Ratio	2.00455833
Dispersion correction	-0.022497806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.94503	23.40631	-0.53872
y	-16.56681	17.09777	0.53097
z	5.85154	-5.96156	-0.11003
μ [Debye]			1.94285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75362317	Eh
Final Single Point Energy	-1079.77612098
CPCM Dielectric	-0.02789869	Eh
Nuclear Repulsion	2069.29447129	Eh
Dispersion correction	-0.022497806	Eh

Report data

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