Bioresmethrin_CONF59_octanol

Title:	Bioresmethrin_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454608
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_CONF59_octanol
O	-1.764836	2.426370	0.711510
O	-1.932946	1.554292	-1.338132
O	2.247525	2.389947	-1.111084
C	-3.819989	-0.532399	0.018616
C	-2.429599	-1.088753	-0.009110
C	-2.677386	0.302651	0.562314
C	-4.484480	-0.185529	-1.291646
C	-4.799664	-1.043210	1.048623
C	-1.971302	-2.171738	0.881778
C	-2.107879	1.463997	-0.145594
C	-1.247202	-3.226236	0.491770
C	-0.834549	-4.286059	1.467103
C	-0.795858	-3.430851	-0.930807
C	-0.974948	3.517661	0.207894
C	0.411896	3.057134	-0.061036
C	1.334829	2.529393	0.899814
C	1.025003	2.940027	-1.260755
C	2.426778	2.132198	0.206767
C	3.653745	1.391571	0.596408
C	3.539913	-0.066535	0.213153
C	4.220360	-0.578161	-0.885901
C	2.703202	-0.912458	0.938570
C	4.071110	-1.910478	-1.253998
C	2.554262	-2.241954	0.575720
C	3.236771	-2.745772	-0.525477
H	-1.972144	-1.078380	-0.993284
H	-2.645038	0.376555	1.643778
H	-3.779582	0.056348	-2.083238
H	-5.077289	-1.037134	-1.632487
H	-5.165447	0.660573	-1.176219
H	-5.241851	-1.986411	0.720962
H	-4.344852	-1.212166	2.024095
H	-5.613172	-0.328358	1.187197
H	-2.249057	-2.096476	1.929018
H	-1.291070	-5.247745	1.215343
H	-1.114915	-4.040290	2.491557
H	0.246527	-4.448476	1.443025
H	-1.610264	-3.315028	-1.647582
H	-0.380942	-4.429068	-1.073027
H	-0.016516	-2.719246	-1.215181
H	-1.001620	4.260452	1.004781
H	-1.432402	3.960228	-0.678404
H	1.190967	2.442021	1.965833
H	0.727131	3.198506	-2.265267
H	3.779304	1.488015	1.676367
H	4.536951	1.836632	0.131766
H	4.874169	0.067739	-1.460598
H	2.160966	-0.527185	1.794880
H	4.607719	-2.293532	-2.112993
H	1.905192	-2.887310	1.154148
H	3.117428	-3.783418	-0.810570

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	1.438217
O1	C10	1.333592
O2	C10	1.208678
O3	C18	1.354732
O3	C17	1.348907
C4	C7	1.509521
C4	C6	1.516067
C4	C5	1.497826
C4	C8	1.510498
C5	C9	1.475322
C5	H26	1.085344
C5	C6	1.524444
C6	H27	1.084469
C6	C10	1.474516
C7	H28	1.087200
C7	H30	1.092212
C7	H29	1.092166
C8	H32	1.089470
C8	H31	1.092025
C8	H33	1.091793
C9	H34	1.086059
C9	C11	1.337308
C11	C12	1.498260
C11	C13	1.506421
C12	H37	1.093474
C12	H36	1.090190
C12	H35	1.093908
C13	H40	1.092989
C13	H39	1.090330
C13	H38	1.091072
C14	H41	1.089715
C14	H42	1.091171
C14	C15	1.485848
C15	C17	1.352383
C15	C16	1.433021
C16	C18	1.352934
C16	H43	1.079225
C17	H44	1.079159
C18	C19	1.485192
C19	C20	1.511924
C19	H45	1.091503
C19	H46	1.092714
C20	C22	1.393521
C20	C21	1.390212
C21	C23	1.390266
C21	H47	1.083942
C22	H48	1.084307
C22	C24	1.386147
C23	H49	1.082844
C23	C25	1.387293
C24	C25	1.390067
C24	H50	1.082754
C25	H51	1.082696

Solvation input


CPCM Dielectric	-0.02630223Eh
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	-1079.75180664	Eh
Nuclear Repulsion	2187.83127581	Eh
Electronic Energy	-3267.58308245	Eh
One Electron Energy	-5815.28336604	Eh
Two Electron Energy	2547.70028360	Eh
Potential Energy	-2154.60598986	Eh
Kinetic Energy	1074.85418322	Eh
Virial Ratio	2.00455655
Dispersion correction	-0.025374283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.64263	14.65650	0.01386
y	-21.09626	20.80243	-0.29383
z	3.26763	-2.20940	1.05823
μ [Debye]			2.79180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75180664	Eh
Final Single Point Energy	-1079.77718092
CPCM Dielectric	-0.02630223	Eh
Nuclear Repulsion	2187.83127581	Eh
Dispersion correction	-0.025374283	Eh

Report data

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