Bioresmethrin_CONF217_octanol

Title:	Bioresmethrin_CONF217_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454497
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_CONF217_octanol
O	-1.193843	1.361123	1.294605
O	-2.219499	1.897380	-0.615638
O	1.938593	2.870773	-1.317859
C	-1.362175	-1.494856	-0.024835
C	-2.160105	-1.359786	1.229123
C	-2.342091	-0.338061	0.126019
C	0.126904	-1.247741	0.026055
C	-1.749238	-2.538603	-1.044647
C	-3.277519	-2.278640	1.570836
C	-1.919057	1.072861	0.217147
C	-4.326239	-1.947754	2.328723
C	-5.401189	-2.938417	2.655560
C	-4.516075	-0.583300	2.915795
C	-0.554245	2.649262	1.347583
C	0.642265	2.655129	0.466866
C	1.885800	1.987939	0.708899
C	0.739795	3.172068	-0.780462
C	2.631300	2.143066	-0.410013
C	3.937225	1.568860	-0.834001
C	3.748731	0.154773	-1.333946
C	3.178871	-0.087396	-2.582049
C	4.075590	-0.929055	-0.525351
C	2.936378	-1.385482	-3.007557
C	3.835778	-2.229495	-0.949893
C	3.261996	-2.461460	-2.191586
H	-1.592028	-0.998991	2.082209
H	-3.239827	-0.443742	-0.473498
H	0.424601	-0.597466	0.845540
H	0.651258	-2.195907	0.161139
H	0.484288	-0.804498	-0.906114
H	-1.305426	-3.505152	-0.795538
H	-2.828028	-2.676391	-1.119645
H	-1.384596	-2.257198	-2.034450
H	-3.213676	-3.295105	1.192945
H	-5.502115	-3.068602	3.736350
H	-5.206801	-3.916729	2.215803
H	-6.373909	-2.593759	2.294639
H	-3.770194	0.136619	2.584578
H	-4.475287	-0.624713	4.006951
H	-5.501095	-0.185592	2.661212
H	-0.276929	2.773673	2.393122
H	-1.254797	3.442659	1.086173
H	2.173082	1.444280	1.595638
H	0.066729	3.756364	-1.387731
H	4.623228	1.573203	0.014316
H	4.384535	2.194053	-1.609807
H	2.919386	0.744113	-3.226842
H	4.519488	-0.755728	0.447991
H	2.491915	-1.557742	-3.979607
H	4.097507	-3.061335	-0.308417
H	3.072026	-3.474016	-2.523455

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	1.439164
O1	C10	1.330393
O2	C10	1.209805
O3	C17	1.347847
O3	C18	1.354099
C4	C5	1.492430
C4	C8	1.509716
C4	C6	1.523538
C4	C7	1.510302
C5	C6	1.514556
C5	H26	1.086573
C5	C9	1.486497
C6	C10	1.475792
C6	H27	1.084675
C7	H29	1.091885
C7	H28	1.087675
C7	H30	1.092303
C8	H33	1.091725
C8	H32	1.090137
C8	H31	1.092356
C9	C11	1.335549
C9	H34	1.086314
C11	C12	1.497916
C11	C13	1.497473
C12	H36	1.090077
C12	H37	1.093269
C12	H35	1.093271
C13	H39	1.092703
C13	H40	1.092359
C13	H38	1.088268
C14	H41	1.088822
C14	H42	1.090223
C14	C15	1.485710
C15	C17	1.353723
C15	C16	1.431818
C16	H43	1.079075
C16	C18	1.353440
C17	H44	1.078515
C18	C19	1.488260
C19	C20	1.511660
C19	H46	1.092166
C19	H45	1.090991
C20	C21	1.393251
C20	C22	1.391167
C21	H47	1.083742
C21	C23	1.387403
C22	H48	1.083735
C22	C24	1.388845
C23	H49	1.082637
C23	C25	1.389088
C24	C25	1.387384
C24	H50	1.082567
C25	H51	1.082356

Solvation input


CPCM Dielectric	-0.02510933Eh
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	-1079.74936023	Eh
Nuclear Repulsion	2188.60529606	Eh
Electronic Energy	-3268.35465630	Eh
One Electron Energy	-5816.46690730	Eh
Two Electron Energy	2548.11225101	Eh
Potential Energy	-2154.62386325	Eh
Kinetic Energy	1074.87450302	Eh
Virial Ratio	2.00453528
Dispersion correction	-0.027253456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.12122	15.73037	0.60915
y	-18.68818	17.90194	-0.78623
z	8.55646	-7.47774	1.07872
μ [Debye]			3.72949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74936023	Eh
Final Single Point Energy	-1079.77661369
CPCM Dielectric	-0.02510933	Eh
Nuclear Repulsion	2188.60529606	Eh
Dispersion correction	-0.027253456	Eh

Report data

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