Bioresmethrin_CONF31_water

Title:	Bioresmethrin_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454705
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_CONF31_water
O	-1.829699	2.231514	-0.248799
O	-1.376598	1.490760	1.813600
O	2.486944	2.603565	0.372202
C	-1.238075	-1.160502	0.060018
C	-2.350791	-1.216560	1.068354
C	-2.234383	-0.014191	0.163003
C	0.174015	-0.989680	0.565903
C	-1.308853	-1.989879	-1.198343
C	-3.512653	-2.116817	0.938465
C	-1.783134	1.284946	0.692401
C	-4.049792	-2.811508	1.945898
C	-5.245774	-3.687731	1.733746
C	-3.508036	-2.763244	3.351235
C	-1.060425	3.427150	-0.020424
C	0.383875	3.096995	-0.138505
C	1.041522	2.589392	-1.305930
C	1.311393	3.078281	0.845528
C	2.311826	2.302254	-0.941078
C	3.438951	1.649145	-1.659106
C	3.352598	0.146015	-1.532118
C	3.905108	-0.513337	-0.437704
C	2.657293	-0.596138	-2.482845
C	3.768380	-1.888559	-0.299385
C	2.518240	-1.970652	-2.346692
C	3.074325	-2.621320	-1.253021
H	-2.022916	-1.038617	2.087500
H	-2.932589	0.048676	-0.665067
H	0.625484	-1.971116	0.722325
H	0.788908	-0.457376	-0.163706
H	0.232504	-0.454377	1.511327
H	-0.944489	-3.001794	-1.009851
H	-2.317443	-2.067382	-1.602035
H	-0.676908	-1.553421	-1.974510
H	-3.962125	-2.200977	-0.046494
H	-5.028040	-4.722836	2.009759
H	-5.586483	-3.678518	0.698464
H	-6.078893	-3.371216	2.366962
H	-3.563857	-1.759110	3.776488
H	-2.462114	-3.071079	3.399053
H	-4.068505	-3.423211	4.012652
H	-1.299567	3.876686	0.943892
H	-1.382432	4.113022	-0.802015
H	0.614036	2.444567	-2.285988
H	1.283541	3.363316	1.885559
H	4.392839	2.011921	-1.271025
H	3.390619	1.934222	-2.710666
H	4.448358	0.051256	0.310883
H	2.219756	-0.093368	-3.337569
H	4.204762	-2.388533	0.555776
H	1.976649	-2.533550	-3.096060
H	2.967562	-3.692838	-1.144991

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	1.335671
O1	C14	1.439959
O2	C10	1.210255
O3	C18	1.358734
O3	C17	1.353260
C4	C8	1.508757
C4	C6	1.522256
C4	C5	1.502671
C4	C7	1.509668
C5	H26	1.085276
C5	C6	1.509603
C5	C9	1.475553
C6	C10	1.473650
C6	H27	1.084963
C7	H28	1.091563
C7	H30	1.088024
C7	H29	1.092598
C8	H33	1.091918
C8	H32	1.089141
C8	H31	1.091908
C9	C11	1.336426
C9	H34	1.085934
C11	C13	1.506918
C11	C12	1.497714
C12	H36	1.089943
C12	H37	1.093266
C12	H35	1.093176
C13	H40	1.089566
C13	H39	1.091330
C13	H38	1.091898
C14	H42	1.088574
C14	H41	1.090494
C14	C15	1.486253
C15	C17	1.352391
C15	C16	1.432844
C16	C18	1.352493
C16	H43	1.078996
C17	H44	1.078742
C18	C19	1.487456
C19	H46	1.090589
C19	H45	1.091840
C19	C20	1.510954
C20	C21	1.392032
C20	C22	1.392164
C21	C23	1.388907
C21	H47	1.083637
C22	H48	1.083868
C22	C24	1.388223
C23	H49	1.082453
C23	C25	1.388551
C24	H50	1.082464
C24	C25	1.388782
C25	H51	1.082229

Solvation input


CPCM Dielectric	-0.03055482Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73828783	Eh
Nuclear Repulsion	2202.72370440	Eh
Electronic Energy	-3282.46199223	Eh
One Electron Energy	-5845.17835077	Eh
Two Electron Energy	2562.71635854	Eh
Potential Energy	-2154.59464858	Eh
Kinetic Energy	1074.85636075	Eh
Virial Ratio	2.00454193
Dispersion correction	-0.027796758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.74465	13.73846	-0.00620
y	-21.80047	21.45440	-0.34607
z	3.35213	-4.56399	-1.21186
μ [Debye]			3.20347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73828783	Eh
Final Single Point Energy	-1079.76608459
CPCM Dielectric	-0.03055482	Eh
Nuclear Repulsion	2202.7237044	Eh
Dispersion correction	-0.027796758	Eh

Report data

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