Bioresmethrin_CONF439_octanol

Title:	Bioresmethrin_CONF439_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454558
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_CONF439_octanol
O	-1.404863	1.913003	0.902582
O	-0.714613	-0.067651	1.677684
O	1.782674	1.453869	-1.792069
C	-3.167763	-1.028218	-0.079568
C	-3.497028	-1.100409	1.380721
C	-2.935682	0.181180	0.815007
C	-2.005606	-1.834300	-0.603232
C	-4.297882	-0.896760	-1.070673
C	-4.893261	-1.119875	1.882363
C	-1.576498	0.618151	1.183248
C	-5.533920	-2.204186	2.327907
C	-6.936331	-2.118616	2.849227
C	-4.928704	-3.574358	2.355359
C	-0.130164	2.493052	1.163329
C	0.845999	2.187211	0.081080
C	2.218927	2.592346	0.052080
C	0.640178	1.502224	-1.066514
C	2.735992	2.119188	-1.106605
C	4.100843	2.155601	-1.690753
C	4.755905	0.794363	-1.669130
C	4.895280	0.045909	-2.832381
C	5.207012	0.256635	-0.465666
C	5.481616	-1.213854	-2.797378
C	5.792815	-0.999525	-0.427371
C	5.932408	-1.739571	-1.595411
H	-2.785082	-1.676701	1.964340
H	-3.641150	0.992168	0.665985
H	-1.237249	-2.018309	0.144517
H	-2.362812	-2.807071	-0.947603
H	-1.533720	-1.341965	-1.456707
H	-5.109623	-0.269742	-0.702970
H	-3.942816	-0.463572	-2.007821
H	-4.719215	-1.878388	-1.299022
H	-5.423361	-0.171493	1.887251
H	-7.325880	-1.100832	2.819941
H	-6.992849	-2.469520	3.883297
H	-7.611782	-2.755359	2.271523
H	-4.831187	-3.937508	3.382190
H	-3.946144	-3.623516	1.888847
H	-5.575127	-4.288292	1.838332
H	0.253801	2.175872	2.135856
H	-0.310685	3.567089	1.223691
H	2.748670	3.157008	0.803664
H	-0.220749	1.014984	-1.497558
H	4.693060	2.867285	-1.112980
H	4.063230	2.534720	-2.715544
H	4.547973	0.451164	-3.775669
H	5.099217	0.827341	0.449940
H	5.585780	-1.783708	-3.712117
H	6.142099	-1.402076	0.515118
H	6.389441	-2.720504	-1.566868

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	1.335992
O1	C14	1.424536
O2	C10	1.207326
O3	C17	1.354277
O3	C18	1.349565
C4	C6	1.522094
C4	C8	1.508887
C4	C5	1.498690
C4	C7	1.508178
C5	C9	1.483742
C5	C6	1.509176
C5	H26	1.086090
C6	H27	1.085170
C6	C10	1.474424
C7	H28	1.087824
C7	H30	1.092470
C7	H29	1.092003
C8	H32	1.091774
C8	H31	1.089624
C8	H33	1.092364
C9	H34	1.086489
C9	C11	1.335921
C11	C13	1.498136
C11	C12	1.498617
C12	H37	1.093352
C12	H36	1.093448
C12	H35	1.090179
C13	H38	1.093512
C13	H39	1.088795
C13	H40	1.093106
C14	H41	1.092630
C14	H42	1.090774
C14	C15	1.489193
C15	C16	1.431750
C15	C17	1.352236
C16	H43	1.079050
C16	C18	1.354173
C17	H44	1.079072
C18	C19	1.485050
C19	H46	1.093317
C19	H45	1.091346
C19	C20	1.510809
C20	C21	1.390238
C20	C22	1.393189
C21	C23	1.389970
C21	H47	1.083811
C22	C24	1.386568
C22	H48	1.084278
C23	C25	1.387197
C23	H49	1.082742
C24	H50	1.082743
C24	C25	1.389774
C25	H51	1.082554

Solvation input


CPCM Dielectric	-0.02767530Eh
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	-1079.75357592	Eh
Nuclear Repulsion	2056.80952141	Eh
Electronic Energy	-3136.56309734	Eh
One Electron Energy	-5552.99193845	Eh
Two Electron Energy	2416.42884112	Eh
Potential Energy	-2154.61075125	Eh
Kinetic Energy	1074.85717532	Eh
Virial Ratio	2.00455540
Dispersion correction	-0.022737154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.23206	25.63671	-0.59535
y	-16.07784	16.59123	0.51339
z	4.63690	-4.85450	-0.21760
μ [Debye]			2.07332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75357592	Eh
Final Single Point Energy	-1079.77631308
CPCM Dielectric	-0.0276753	Eh
Nuclear Repulsion	2056.80952141	Eh
Dispersion correction	-0.022737154	Eh

Report data

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