Bioresmethrin_CONF466_octanol

Title:	Bioresmethrin_CONF466_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454565
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_CONF466_octanol
O	-1.409487	2.108124	0.877211
O	-2.118998	1.292193	-1.078939
O	2.174425	2.065845	-1.700164
C	-4.097786	-0.251676	0.839479
C	-3.030326	-1.168698	0.322992
C	-2.633771	0.143645	0.956874
C	-5.004965	0.437902	-0.148521
C	-4.788052	-0.597299	2.135829
C	-2.675960	-2.438007	1.003542
C	-2.046926	1.212703	0.125500
C	-3.004357	-3.660448	0.576344
C	-2.582448	-4.884924	1.330720
C	-3.807315	-3.924684	-0.660368
C	-0.741560	3.191556	0.208035
C	0.581860	2.775002	-0.328468
C	1.817718	2.686720	0.391775
C	0.868727	2.381691	-1.592071
C	2.750082	2.254793	-0.489149
C	4.194607	1.933503	-0.360819
C	4.455609	0.446397	-0.416345
C	4.127062	-0.360364	0.670875
C	5.005348	-0.145060	-1.548157
C	4.349222	-1.728323	0.630105
C	5.228774	-1.516223	-1.592603
C	4.902007	-2.311265	-0.503805
H	-2.947436	-1.180683	-0.759764
H	-2.232507	0.090019	1.963668
H	-4.541575	0.598841	-1.119366
H	-5.896776	-0.170796	-0.311736
H	-5.336446	1.406769	0.231643
H	-4.114621	-1.046024	2.865643
H	-5.221791	0.294875	2.591983
H	-5.600607	-1.305429	1.958705
H	-2.103032	-2.353242	1.922871
H	-1.996955	-4.642163	2.217625
H	-1.980885	-5.546742	0.701677
H	-3.450121	-5.468931	1.649612
H	-4.114047	-3.018846	-1.180699
H	-4.712915	-4.486237	-0.415591
H	-3.245347	-4.542516	-1.365951
H	-0.620132	3.953078	0.976894
H	-1.376673	3.606155	-0.575464
H	1.983932	2.923561	1.431455
H	0.271746	2.292809	-2.486184
H	4.542382	2.338488	0.591166
H	4.763279	2.440179	-1.145067
H	3.695655	0.087645	1.558980
H	5.266764	0.469748	-2.401583
H	4.093822	-2.340739	1.485705
H	5.660173	-1.961793	-2.480163
H	5.078060	-3.378925	-0.536149

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	1.437967
O1	C10	1.331607
O2	C10	1.209209
O3	C17	1.347698
O3	C18	1.354120
C4	C5	1.499053
C4	C6	1.520987
C4	C8	1.508789
C4	C7	1.508189
C5	C6	1.510399
C5	C9	1.483196
C5	H26	1.085990
C6	H27	1.085137
C6	C10	1.475959
C7	H28	1.087737
C7	H30	1.092295
C7	H29	1.092007
C8	H31	1.089721
C8	H32	1.091870
C8	H33	1.092276
C9	H34	1.086553
C9	C11	1.335928
C11	C13	1.498005
C11	C12	1.498810
C12	H36	1.093424
C12	H35	1.090108
C12	H37	1.093441
C13	H40	1.093331
C13	H38	1.088748
C13	H39	1.093329
C14	H41	1.088947
C14	C15	1.487546
C14	H42	1.090473
C15	C17	1.354134
C15	C16	1.433139
C16	H43	1.079192
C16	C18	1.353474
C17	H44	1.078761
C18	C19	1.485378
C19	C20	1.510857
C19	H46	1.093231
C19	H45	1.091437
C20	C21	1.393145
C20	C22	1.390335
C21	C23	1.386481
C21	H47	1.084230
C22	C24	1.389958
C22	H48	1.083819
C23	H49	1.082744
C23	C25	1.389656
C24	H50	1.082774
C24	C25	1.387209
C25	H51	1.082561

Solvation input


CPCM Dielectric	-0.02537030Eh
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	-1079.75460547	Eh
Nuclear Repulsion	2075.56811306	Eh
Electronic Energy	-3155.32271854	Eh
One Electron Energy	-5590.71042294	Eh
Two Electron Energy	2435.38770440	Eh
Potential Energy	-2154.61468504	Eh
Kinetic Energy	1074.86007956	Eh
Virial Ratio	2.00455364
Dispersion correction	-0.022079403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.69714	22.66875	-0.02840
y	-19.56594	19.51156	-0.05438
z	7.20104	-6.12360	1.07744
μ [Debye]			2.74308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75460547	Eh
Final Single Point Energy	-1079.77668488
CPCM Dielectric	-0.0253703	Eh
Nuclear Repulsion	2075.56811306	Eh
Dispersion correction	-0.022079403	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License