Bioresmethrin_CONF554_octanol

Title:	Bioresmethrin_CONF554_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454597
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_CONF554_octanol
O	-1.268625	1.828038	1.258363
O	-0.310946	-0.185494	1.418525
O	1.610836	3.380318	-1.606671
C	-2.775582	-0.978463	-0.366269
C	-3.009519	-1.428941	1.044973
C	-2.609235	0.008585	0.777929
C	-1.569647	-1.508911	-1.103396
C	-3.953766	-0.736544	-1.278711
C	-4.360116	-1.695100	1.579817
C	-1.278825	0.499762	1.182544
C	-4.747079	-2.757909	2.292746
C	-6.158997	-2.870864	2.785985
C	-3.862068	-3.905441	2.672982
C	-0.022045	2.489325	1.537211
C	0.813087	2.603757	0.311679
C	1.791306	1.685315	-0.194303
C	0.753755	3.609492	-0.591816
C	2.243247	2.208512	-1.358640
C	3.239557	1.757907	-2.368266
C	3.923509	0.490249	-1.937527
C	3.350039	-0.749639	-2.205255
C	5.123400	0.536416	-1.234359
C	3.964159	-1.920009	-1.781522
C	5.741628	-0.632197	-0.810557
C	5.163205	-1.864278	-1.083363
H	-2.210537	-2.041912	1.448402
H	-3.401197	0.745938	0.853866
H	-1.858695	-2.383289	-1.690290
H	-1.175589	-0.764951	-1.799577
H	-0.759291	-1.815361	-0.445792
H	-4.798457	-0.269457	-0.773943
H	-3.666466	-0.083438	-2.105262
H	-4.303486	-1.677336	-1.709317
H	-5.107337	-0.933341	1.376356
H	-6.649087	-3.759803	2.379334
H	-6.761397	-2.003138	2.516734
H	-6.188308	-2.974248	3.874205
H	-4.312373	-4.852604	2.365804
H	-3.746447	-3.961090	3.758578
H	-2.866443	-3.860720	2.236606
H	0.510612	1.982785	2.342725
H	-0.312137	3.475416	1.896604
H	2.114087	0.763587	0.261753
H	0.172742	4.517967	-0.639450
H	3.979862	2.547006	-2.529620
H	2.740012	1.604905	-3.330188
H	2.414648	-0.800747	-2.750739
H	5.579996	1.495326	-1.017782
H	3.506830	-2.876823	-1.999592
H	6.677078	-0.579418	-0.268051
H	5.645272	-2.776365	-0.755339

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	1.330477
O1	C14	1.438408
O2	C10	1.209154
O3	C17	1.347976
O3	C18	1.354471
C4	C6	1.520238
C4	C7	1.509639
C4	C8	1.509700
C4	C5	1.499754
C5	C6	1.515922
C5	C9	1.476825
C5	H26	1.084832
C6	C10	1.474774
C6	H27	1.084739
C7	H30	1.087673
C7	H29	1.092440
C7	H28	1.092030
C8	H33	1.092161
C8	H31	1.089249
C8	H32	1.091914
C9	C11	1.337001
C9	H34	1.086284
C11	C12	1.499852
C11	C13	1.498217
C12	H35	1.093511
C12	H36	1.090106
C12	H37	1.093513
C13	H39	1.093153
C13	H40	1.087977
C13	H38	1.092818
C14	H41	1.090486
C14	H42	1.088895
C14	C15	1.487437
C15	C17	1.353265
C15	C16	1.434038
C16	C18	1.354129
C16	H43	1.077848
C17	H44	1.079431
C18	C19	1.488295
C19	H46	1.094645
C19	H45	1.093967
C19	C20	1.503424
C20	C22	1.391515
C20	C21	1.392073
C21	H47	1.084030
C21	C23	1.387969
C22	H48	1.083925
C22	C24	1.388334
C23	C25	1.388612
C23	H49	1.082681
C24	C25	1.388171
C24	H50	1.082666
C25	H51	1.082539

Solvation input


CPCM Dielectric	-0.02497951Eh
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	-1079.75455795	Eh
Nuclear Repulsion	2091.54429838	Eh
Electronic Energy	-3171.29885633	Eh
One Electron Energy	-5622.57109296	Eh
Two Electron Energy	2451.27223663	Eh
Potential Energy	-2154.61414333	Eh
Kinetic Energy	1074.85958538	Eh
Virial Ratio	2.00455406
Dispersion correction	-0.022677247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.00313	22.38489	-0.61824
y	-19.67057	19.92391	0.25334
z	3.65055	-3.92923	-0.27867
μ [Debye]			1.84006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75455795	Eh
Final Single Point Energy	-1079.77723519
CPCM Dielectric	-0.02497951	Eh
Nuclear Repulsion	2091.54429838	Eh
Dispersion correction	-0.022677247	Eh

Report data

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