Bioresmethrin_CONF97_octanol

Title:	Bioresmethrin_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454655
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_CONF97_octanol
O	-1.611514	1.712883	0.701275
O	-1.933473	1.634118	-1.510287
O	2.609423	2.311517	0.628462
C	-1.244441	-1.368982	0.112787
C	-2.353640	-1.044364	1.076241
C	-2.291447	-0.330874	-0.254944
C	0.160391	-0.934521	0.461261
C	-1.276539	-2.660643	-0.667613
C	-3.477110	-1.968588	1.329437
C	-1.932173	1.092551	-0.428400
C	-3.989148	-2.299750	2.519333
C	-5.150698	-3.243195	2.616782
C	-3.497372	-1.783759	3.837321
C	-0.972865	3.002657	0.623506
C	0.471375	2.818726	0.323089
C	1.089577	2.611155	-0.952125
C	1.450284	2.626026	1.239236
C	2.382502	2.295660	-0.706433
C	3.474178	1.799339	-1.585714
C	3.416239	0.290299	-1.659162
C	3.981166	-0.494303	-0.657112
C	2.717713	-0.335823	-2.687552
C	3.845761	-1.875867	-0.680918
C	2.582620	-1.717334	-2.714905
C	3.143932	-2.491839	-1.708590
H	-2.035565	-0.452845	1.926742
H	-2.997784	-0.661049	-1.010034
H	0.698679	-1.766599	0.919541
H	0.713868	-0.640080	-0.433421
H	0.191714	-0.106430	1.166947
H	-2.274494	-2.928847	-1.012235
H	-0.635487	-2.588495	-1.548993
H	-0.902490	-3.485355	-0.056738
H	-3.933499	-2.411989	0.448735
H	-5.506105	-3.564238	1.637432
H	-5.990042	-2.779482	3.142567
H	-4.886633	-4.137144	3.188509
H	-2.568023	-1.221201	3.772429
H	-3.334372	-2.608327	4.535663
H	-4.246385	-1.134679	4.299563
H	-1.115231	3.441485	1.609658
H	-1.472759	3.639847	-0.106001
H	0.624730	2.668302	-1.923195
H	1.464056	2.678271	2.317290
H	4.446534	2.132301	-1.215721
H	3.343244	2.227559	-2.580233
H	4.530660	-0.024330	0.150338
H	2.268469	0.263393	-3.471324
H	4.289963	-2.472610	0.105842
H	2.036451	-2.188452	-3.522554
H	3.037315	-3.568951	-1.726470

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	1.328081
O1	C14	1.441332
O2	C10	1.209866
O3	C18	1.354138
O3	C17	1.347429
C4	C6	1.519578
C4	C5	1.504640
C4	C8	1.509451
C4	C7	1.511206
C5	H26	1.083706
C5	C6	1.511618
C5	C9	1.476646
C6	C10	1.478277
C6	H27	1.085398
C7	H28	1.091846
C7	H30	1.088443
C7	H29	1.092469
C8	H32	1.092238
C8	H31	1.089317
C8	H33	1.092351
C9	C11	1.337050
C9	H34	1.086523
C11	C13	1.498393
C11	C12	1.499594
C12	H37	1.093502
C12	H36	1.093608
C12	H35	1.090188
C13	H39	1.092778
C13	H40	1.093615
C13	H38	1.088289
C14	H42	1.089993
C14	H41	1.088730
C14	C15	1.486577
C15	C16	1.432281
C15	C17	1.354519
C16	C18	1.353350
C16	H43	1.078112
C17	H44	1.079407
C18	C19	1.487019
C19	C20	1.511937
C19	H45	1.092353
C19	H46	1.090681
C20	C21	1.392425
C20	C22	1.391960
C21	H47	1.083879
C21	C23	1.388388
C22	C24	1.388370
C22	H48	1.084057
C23	C25	1.388559
C23	H49	1.082778
C24	H50	1.082843
C24	C25	1.388380
C25	H51	1.082524

Solvation input


CPCM Dielectric	-0.02568535Eh
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	-1079.75007919	Eh
Nuclear Repulsion	2202.77818072	Eh
Electronic Energy	-3282.52825992	Eh
One Electron Energy	-5844.79855940	Eh
Two Electron Energy	2562.27029949	Eh
Potential Energy	-2154.60950226	Eh
Kinetic Energy	1074.85942307	Eh
Virial Ratio	2.00455004
Dispersion correction	-0.027630052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.46210	13.81620	0.35410
y	-20.00826	19.52788	-0.48037
z	9.88103	-8.82814	1.05289
μ [Debye]			3.07622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75007919	Eh
Final Single Point Energy	-1079.77770924
CPCM Dielectric	-0.02568535	Eh
Nuclear Repulsion	2202.77818072	Eh
Dispersion correction	-0.027630052	Eh

Report data

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