Bioresmethrin_CONF818_octanol

Title:	Bioresmethrin_CONF818_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454643
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_CONF818_octanol
O	-1.483542	1.142479	0.437564
O	-2.678732	2.767817	1.387674
O	2.128278	0.585817	-2.020779
C	-4.377872	-0.084919	0.249495
C	-3.426005	-0.889105	1.089279
C	-3.581395	0.584006	1.358653
C	-4.032940	0.170820	-1.197025
C	-5.860187	-0.225620	0.489192
C	-3.907235	-1.860983	2.105288
C	-2.552203	1.606264	1.072278
C	-4.069889	-3.169911	1.895284
C	-4.546684	-4.081510	2.984757
C	-3.802367	-3.835866	0.580865
C	-0.473617	2.090283	0.056313
C	0.647620	1.333075	-0.549496
C	1.540392	0.423734	0.105772
C	1.057353	1.384509	-1.837249
C	2.417425	0.000981	-0.834017
C	3.597084	-0.902221	-0.787626
C	4.891088	-0.146182	-0.972448
C	5.571334	0.364683	0.129347
C	5.404169	0.087580	-2.245032
C	6.742166	1.091318	-0.035039
C	6.572754	0.818205	-2.412869
C	7.245382	1.322705	-1.308284
H	-2.512646	-1.173058	0.575086
H	-4.173964	0.851859	2.228042
H	-2.962460	0.161046	-1.393433
H	-4.482482	-0.600817	-1.825512
H	-4.427910	1.132355	-1.531909
H	-6.393443	0.660151	0.138272
H	-6.255658	-1.085445	-0.056301
H	-6.105284	-0.363126	1.541983
H	-4.141522	-1.464769	3.089612
H	-4.729065	-3.548636	3.918131
H	-3.817179	-4.870873	3.185477
H	-5.473619	-4.585044	2.697335
H	-3.021227	-4.594850	0.678703
H	-3.496820	-3.141624	-0.200494
H	-4.694743	-4.359604	0.227981
H	-0.136458	2.640566	0.937227
H	-0.884997	2.809519	-0.655251
H	1.529445	0.133127	1.144658
H	0.697451	1.926791	-2.698254
H	3.504539	-1.677929	-1.553089
H	3.592082	-1.409282	0.178043
H	5.182885	0.189869	1.126130
H	4.890521	-0.308313	-3.113386
H	7.263055	1.475373	0.832961
H	6.960072	0.991100	-3.409030
H	8.158518	1.889378	-1.438248

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	1.436535
O1	C10	1.326648
O2	C10	1.210244
O3	C18	1.354269
O3	C17	1.348508
C4	C5	1.502665
C4	C8	1.508148
C4	C7	1.508907
C4	C6	1.520548
C5	H26	1.085932
C5	C6	1.505578
C5	C9	1.486070
C6	C10	1.478600
C6	H27	1.085689
C7	H28	1.088393
C7	H29	1.092020
C7	H30	1.092107
C8	H33	1.089656
C8	H31	1.091832
C8	H32	1.092364
C9	H34	1.086632
C9	C11	1.335609
C11	C13	1.497585
C11	C12	1.498432
C12	H36	1.093417
C12	H35	1.090140
C12	H37	1.093328
C13	H39	1.088969
C13	H38	1.093530
C13	H40	1.093235
C14	C15	1.482411
C14	H41	1.092015
C14	H42	1.092180
C15	C17	1.352344
C15	C16	1.432941
C16	H43	1.078822
C16	C18	1.353185
C17	H44	1.079319
C18	C19	1.486446
C19	H46	1.090712
C19	H45	1.093719
C19	C20	1.510033
C20	C22	1.391893
C20	C21	1.392002
C21	H47	1.083988
C21	C23	1.387757
C22	C24	1.388371
C22	H48	1.083792
C23	H49	1.082704
C23	C25	1.388495
C24	H50	1.082702
C24	C25	1.388185
C25	H51	1.082509

Solvation input


CPCM Dielectric	-0.02705382Eh
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	-1079.75296161	Eh
Nuclear Repulsion	2035.68668161	Eh
Electronic Energy	-3115.43964322	Eh
One Electron Energy	-5510.00812852	Eh
Two Electron Energy	2394.56848529	Eh
Potential Energy	-2154.61321214	Eh
Kinetic Energy	1074.86025053	Eh
Virial Ratio	2.00455195
Dispersion correction	-0.022419363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.50600	24.69035	0.18435
y	-17.58535	16.13117	-1.45418
z	4.27947	-4.74685	-0.46738
μ [Debye]			3.91063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75296161	Eh
Final Single Point Energy	-1079.77538097
CPCM Dielectric	-0.02705382	Eh
Nuclear Repulsion	2035.68668161	Eh
Dispersion correction	-0.022419363	Eh

Report data

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