Bioresmethrin_CONF300_octanol

Title:	Bioresmethrin_CONF300_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454531
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_CONF300_octanol
O	-1.428713	1.718043	0.737450
O	-2.334227	0.906502	-1.138968
O	1.926529	-0.445844	-0.580500
C	-4.761215	0.235569	0.738219
C	-3.898640	-0.983000	0.619840
C	-3.271705	0.352285	0.998561
C	-5.375543	0.799093	-0.519422
C	-5.645588	0.410471	1.949719
C	-3.907923	-2.080088	1.603792
C	-2.332694	0.998005	0.064867
C	-3.833737	-3.379779	1.301713
C	-3.865687	-4.424759	2.374258
C	-3.725899	-3.889651	-0.112025
C	-0.385478	2.344301	-0.003467
C	0.663290	1.370074	-0.416558
C	1.717127	1.614339	-1.352715
C	0.845190	0.102571	0.020871
C	2.453304	0.478613	-1.410949
C	3.702993	0.127926	-2.138258
C	4.934052	0.409254	-1.307937
C	5.290646	-0.427662	-0.252669
C	5.713722	1.532469	-1.564713
C	6.400530	-0.143158	0.530184
C	6.827169	1.817570	-0.785048
C	7.172735	0.981149	0.266714
H	-3.702992	-1.281667	-0.405226
H	-3.002806	0.464274	2.043107
H	-4.794668	0.587741	-1.413944
H	-6.366908	0.364757	-0.664797
H	-5.500812	1.881625	-0.446354
H	-5.913617	1.461437	2.074903
H	-6.572748	-0.154578	1.833039
H	-5.172424	0.084390	2.875212
H	-3.978789	-1.798037	2.649849
H	-3.942469	-3.991488	3.371742
H	-2.967724	-5.048042	2.344769
H	-4.713178	-5.101994	2.235379
H	-3.623640	-4.974652	-0.133476
H	-2.861725	-3.475577	-0.635297
H	-4.607928	-3.640431	-0.705761
H	0.031362	3.090783	0.674256
H	-0.782149	2.880208	-0.868620
H	1.899119	2.522758	-1.906120
H	0.307192	-0.527713	0.711952
H	3.739381	0.711784	-3.058657
H	3.677384	-0.924417	-2.432591
H	4.698824	-1.310573	-0.040639
H	5.449393	2.190876	-2.384188
H	6.664504	-0.802740	1.347331
H	7.425458	2.693719	-1.001389
H	8.039338	1.201503	0.876947

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	1.337163
O1	C14	1.424604
O2	C10	1.207309
O3	C18	1.349725
O3	C17	1.353403
C4	C5	1.497651
C4	C6	1.516588
C4	C7	1.508847
C4	C8	1.510112
C5	C6	1.522978
C5	C9	1.473720
C5	H26	1.085468
C6	C10	1.473255
C6	H27	1.084401
C7	H28	1.087316
C7	H30	1.092203
C7	H29	1.092056
C8	H33	1.089381
C8	H31	1.091806
C8	H32	1.092026
C9	H34	1.085730
C9	C11	1.336395
C11	C13	1.506736
C11	C12	1.497784
C12	H35	1.090226
C12	H36	1.093476
C12	H37	1.093698
C13	H40	1.092066
C13	H39	1.091818
C13	H38	1.090020
C14	H41	1.091008
C14	C15	1.489858
C14	H42	1.092261
C15	C16	1.430604
C15	C17	1.353143
C16	H43	1.079168
C16	C18	1.354703
C17	H44	1.079024
C18	C19	1.487845
C19	H45	1.090573
C19	C20	1.511319
C19	H46	1.093030
C20	C21	1.393262
C20	C22	1.391198
C21	H47	1.083855
C21	C23	1.387676
C22	C24	1.388857
C22	H48	1.083932
C23	C25	1.389166
C23	H49	1.082802
C24	C25	1.387523
C24	H50	1.082770
C25	H51	1.082562

Solvation input


CPCM Dielectric	-0.02667360Eh
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	-1079.75199782	Eh
Nuclear Repulsion	2043.04631027	Eh
Electronic Energy	-3122.79830809	Eh
One Electron Energy	-5525.35301100	Eh
Two Electron Energy	2402.55470291	Eh
Potential Energy	-2154.60552887	Eh
Kinetic Energy	1074.85353105	Eh
Virial Ratio	2.00455733
Dispersion correction	-0.021833567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.99204	24.91981	-0.07223
y	-12.12328	12.27781	0.15453
z	6.60231	-5.97604	0.62627
μ [Debye]			1.64984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75199782	Eh
Final Single Point Energy	-1079.77383139
CPCM Dielectric	-0.0266736	Eh
Nuclear Repulsion	2043.04631027	Eh
Dispersion correction	-0.021833567	Eh

Report data

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