Bioresmethrin_CONF61_octanol

Title:	Bioresmethrin_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454612
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_CONF61_octanol
O	-1.773019	2.377717	0.695528
O	-2.013881	1.538758	-1.361885
O	2.258495	2.327149	-1.104655
C	-3.941441	-0.503970	0.033354
C	-2.571739	-1.104773	-0.042510
C	-2.758051	0.290665	0.544749
C	-4.631577	-0.127219	-1.255224
C	-4.907401	-0.983047	1.091481
C	-2.108657	-2.194487	0.835055
C	-2.164625	1.437104	-0.167357
C	-1.291846	-3.190816	0.477459
C	-0.861204	-4.223628	1.474577
C	-0.717698	-3.351851	-0.902409
C	-0.973218	3.456833	0.190447
C	0.411857	2.984916	-0.069347
C	1.332963	2.469331	0.899552
C	1.032754	2.865692	-1.264841
C	2.433346	2.080380	0.214943
C	3.675598	1.374137	0.620328
C	3.626414	-0.080052	0.211767
C	4.349530	-0.544581	-0.880763
C	2.810889	-0.970873	0.906454
C	4.261410	-1.874788	-1.274291
C	2.724290	-2.298869	0.518929
C	3.447156	-2.754867	-0.577057
H	-2.144522	-1.096442	-1.039882
H	-2.687843	0.357722	1.624720
H	-3.941325	0.086069	-2.067803
H	-5.270214	-0.951724	-1.578650
H	-5.271535	0.747114	-1.118001
H	-5.385411	-1.914839	0.782511
H	-4.432610	-1.158073	2.056296
H	-5.695558	-0.243737	1.247650
H	-2.450728	-2.163540	1.865199
H	-1.268483	-4.035480	2.467965
H	0.228482	-4.257610	1.559891
H	-1.173592	-5.224480	1.165047
H	0.210186	-2.783832	-1.014314
H	-1.394065	-3.022272	-1.690632
H	-0.471538	-4.395989	-1.101492
H	-0.994567	4.205527	0.981765
H	-1.420892	3.899426	-0.700667
H	1.181483	2.389381	1.964983
H	0.734726	3.118575	-2.270694
H	3.772335	1.458117	1.704061
H	4.552858	1.858256	0.184030
H	4.988793	0.137199	-1.429357
H	2.237382	-0.620340	1.757231
H	4.829602	-2.222116	-2.127944
H	2.090822	-2.980653	1.072182
H	3.375261	-3.790980	-0.882435

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	1.435019
O1	C10	1.335170
O2	C10	1.208286
O3	C17	1.348380
O3	C18	1.353812
C4	C7	1.509524
C4	C6	1.514391
C4	C5	1.497599
C4	C8	1.510704
C5	C9	1.473785
C5	H26	1.085051
C5	C6	1.525396
C6	H27	1.084326
C6	C10	1.474304
C7	H28	1.087301
C7	H30	1.092170
C7	H29	1.091911
C8	H32	1.089463
C8	H31	1.091876
C8	H33	1.091861
C9	H34	1.085895
C9	C11	1.337059
C11	C12	1.498799
C11	C13	1.503201
C12	H36	1.093549
C12	H35	1.089998
C12	H37	1.093206
C13	H38	1.093680
C13	H40	1.091079
C13	H39	1.089674
C14	H41	1.089579
C14	H42	1.091048
C14	C15	1.486146
C15	C17	1.352381
C15	C16	1.432840
C16	C18	1.353076
C16	H43	1.079111
C17	H44	1.079125
C18	C19	1.485364
C19	C20	1.511293
C19	H45	1.091278
C19	H46	1.092846
C20	C21	1.390074
C20	C22	1.393281
C21	H47	1.083714
C21	C23	1.389993
C22	H48	1.084253
C22	C24	1.386091
C23	C25	1.386969
C23	H49	1.082683
C24	C25	1.389840
C24	H50	1.082682
C25	H51	1.082569

Solvation input


CPCM Dielectric	-0.02636441Eh
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	-1079.75272030	Eh
Nuclear Repulsion	2176.78532639	Eh
Electronic Energy	-3256.53804669	Eh
One Electron Energy	-5793.09775528	Eh
Two Electron Energy	2536.55970859	Eh
Potential Energy	-2154.62609027	Eh
Kinetic Energy	1074.87336997	Eh
Virial Ratio	2.00453947
Dispersion correction	-0.024861123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.68781	14.76049	0.07268
y	-20.39930	20.14356	-0.25574
z	3.59726	-2.50336	1.09390
μ [Debye]			2.86141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7527203	Eh
Final Single Point Energy	-1079.77758142
CPCM Dielectric	-0.02636441	Eh
Nuclear Repulsion	2176.78532639	Eh
Dispersion correction	-0.024861123	Eh

Report data

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