Bioresmethrin_CONF7_octanol

Title:	Bioresmethrin_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454627
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_CONF7_octanol
O	-1.764005	2.139577	0.940706
O	-2.495237	1.866179	-1.154177
O	1.936221	1.948088	-1.299175
C	-4.159241	-0.521811	0.060297
C	-2.872182	-1.009570	-0.502921
C	-2.864467	0.156034	0.478539
C	-5.138111	0.185796	-0.843756
C	-4.831343	-1.330684	1.144228
C	-2.227161	-2.288757	-0.112387
C	-2.392340	1.458096	-0.019482
C	-0.904019	-2.446378	-0.016599
C	-0.294469	-3.750692	0.394974
C	0.065445	-1.330210	-0.274060
C	-0.949341	3.254604	0.538535
C	0.360045	2.758713	0.034408
C	1.496269	2.384315	0.822726
C	0.691660	2.463807	-1.245471
C	2.423888	1.902122	-0.037122
C	3.775914	1.315061	0.156913
C	3.743748	-0.195494	0.135252
C	3.960775	-0.901766	-1.043531
C	3.457730	-0.905243	1.298706
C	3.896386	-2.289518	-1.058802
C	3.394729	-2.290928	1.287374
C	3.613407	-2.988589	0.106376
H	-2.690861	-0.698563	-1.529542
H	-2.531631	-0.081242	1.482513
H	-4.660153	0.697795	-1.675466
H	-5.838569	-0.538189	-1.265205
H	-5.723453	0.921156	-0.288034
H	-5.489070	-0.699551	1.744817
H	-5.444603	-2.122179	0.707575
H	-4.117874	-1.800876	1.821664
H	-2.875120	-3.135901	0.095208
H	0.358435	-4.145748	-0.387898
H	-1.047754	-4.506218	0.619455
H	0.331383	-3.625184	1.282808
H	0.961334	-1.698559	-0.778010
H	0.396873	-0.883003	0.667422
H	-0.352247	-0.533399	-0.887850
H	-0.819578	3.847794	1.442211
H	-1.464656	3.871404	-0.197582
H	1.601874	2.469745	1.893307
H	0.170738	2.573332	-2.183775
H	4.160162	1.663106	1.116700
H	4.458131	1.687376	-0.611403
H	4.186417	-0.365241	-1.957795
H	3.283814	-0.367717	2.223974
H	4.069657	-2.825450	-1.983528
H	3.177137	-2.826722	2.202778
H	3.565603	-4.070020	0.095769

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	1.438299
O1	C10	1.334609
O2	C10	1.210228
O3	C18	1.353776
O3	C17	1.348252
C4	C6	1.520145
C4	C7	1.508710
C4	C5	1.487160
C4	C8	1.510266
C5	H26	1.087912
C5	C9	1.484887
C5	C6	1.523797
C6	H27	1.083994
C6	C10	1.471834
C7	H28	1.087349
C7	H30	1.091882
C7	H29	1.091978
C8	H33	1.090430
C8	H31	1.091623
C8	H32	1.092345
C9	C11	1.335936
C9	H34	1.086554
C11	C13	1.500659
C11	C12	1.497391
C12	H36	1.090252
C12	H37	1.093477
C12	H35	1.093271
C13	H38	1.091908
C13	H39	1.093722
C13	H40	1.089088
C14	H41	1.088735
C14	H42	1.089890
C14	C15	1.488134
C15	C16	1.432698
C15	C17	1.354632
C16	H43	1.079164
C16	C18	1.353634
C17	H44	1.078782
C18	C19	1.486696
C19	C20	1.511053
C19	H45	1.090859
C19	H46	1.092862
C20	C22	1.392543
C20	C21	1.391205
C21	C23	1.389329
C21	H47	1.083814
C22	H48	1.084113
C22	C24	1.387163
C23	C25	1.387954
C23	H49	1.082758
C24	C25	1.388995
C24	H50	1.082768
C25	H51	1.082539

Solvation input


CPCM Dielectric	-0.02316690Eh
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	-1079.75198965	Eh
Nuclear Repulsion	2218.77658081	Eh
Electronic Energy	-3298.52857046	Eh
One Electron Energy	-5876.97240825	Eh
Two Electron Energy	2578.44383779	Eh
Potential Energy	-2154.61510870	Eh
Kinetic Energy	1074.86311906	Eh
Virial Ratio	2.00454837
Dispersion correction	-0.028852197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.70807	12.31121	0.60314
y	-16.14241	15.75847	-0.38394
z	3.75275	-2.63511	1.11764
μ [Debye]			3.37238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75198965	Eh
Final Single Point Energy	-1079.78084184
CPCM Dielectric	-0.0231669	Eh
Nuclear Repulsion	2218.77658081	Eh
Dispersion correction	-0.028852197	Eh

Report data

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