Bioresmethrin_CONF657_octanol

Title:	Bioresmethrin_CONF657_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454619
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_CONF657_octanol
O	-0.807252	-0.145209	0.719281
O	-1.703829	-1.629262	2.123331
O	2.469156	1.360525	-1.312869
C	-4.160957	-1.193623	0.159673
C	-4.407561	-0.558276	1.496230
C	-3.121715	-0.260189	0.759897
C	-3.909397	-2.679699	0.101753
C	-4.902601	-0.669787	-1.045629
C	-5.395995	0.527664	1.685920
C	-1.839413	-0.767196	1.286993
C	-6.503874	0.460904	2.430299
C	-7.416607	1.643322	2.557073
C	-6.942586	-0.755589	3.187297
C	0.502746	-0.510977	1.153531
C	1.485119	0.246796	0.333784
C	2.840306	0.526673	0.699327
C	1.319922	0.777911	-0.899692
C	3.388500	1.204970	-0.336857
C	4.751538	1.745379	-0.580936
C	5.519458	0.917041	-1.583524
C	6.318937	-0.139762	-1.157001
C	5.416536	1.171801	-2.948127
C	7.004655	-0.924741	-2.073264
C	6.099218	0.386516	-3.867392
C	6.895866	-0.664129	-3.432852
H	-4.291652	-1.237596	2.334633
H	-3.054430	0.710031	0.278772
H	-3.458339	-3.075234	1.009604
H	-4.854551	-3.206704	-0.045794
H	-3.257613	-2.935503	-0.736805
H	-4.370926	-0.922018	-1.965425
H	-5.896888	-1.118228	-1.105232
H	-5.031024	0.412215	-1.025899
H	-5.190384	1.460454	1.168021
H	-7.057740	2.504057	1.992400
H	-7.521464	1.947989	3.602180
H	-8.423555	1.404559	2.204212
H	-7.942166	-1.062355	2.866910
H	-7.016921	-0.543206	4.257559
H	-6.282223	-1.612324	3.062139
H	0.652811	-1.588098	1.037218
H	0.629842	-0.276550	2.213841
H	3.335700	0.256920	1.619285
H	0.482779	0.830015	-1.577688
H	5.280574	1.762090	0.372748
H	4.684843	2.781343	-0.924312
H	6.408413	-0.348964	-0.097078
H	4.803830	1.994910	-3.297003
H	7.626678	-1.739523	-1.724605
H	6.010855	0.598383	-4.925523
H	7.431319	-1.274389	-4.148964

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	1.427744
O1	C10	1.332112
O2	C10	1.208719
O3	C18	1.349811
O3	C17	1.353105
C4	C8	1.509037
C4	C7	1.508330
C4	C5	1.500288
C4	C6	1.520392
C5	C6	1.511437
C5	C9	1.480625
C5	H26	1.085279
C6	H27	1.085051
C6	C10	1.476206
C7	H28	1.088161
C7	H30	1.092446
C7	H29	1.092163
C8	H33	1.089775
C8	H32	1.092364
C8	H31	1.091936
C9	H34	1.086551
C9	C11	1.336395
C11	C12	1.499088
C11	C13	1.498456
C12	H35	1.090186
C12	H36	1.093648
C12	H37	1.093372
C13	H40	1.088916
C13	H38	1.093578
C13	H39	1.093660
C14	C15	1.487031
C14	H42	1.093328
C14	H41	1.093727
C15	C17	1.353084
C15	C16	1.431253
C16	C18	1.354356
C16	H43	1.079122
C17	H44	1.078518
C18	C19	1.486435
C19	H46	1.093424
C19	H45	1.090721
C19	C20	1.510307
C20	C22	1.391990
C20	C21	1.392092
C21	C23	1.387782
C21	H47	1.084070
C22	C24	1.388444
C22	H48	1.083804
C23	H49	1.082749
C23	C25	1.388608
C24	H50	1.082745
C24	C25	1.388282
C25	H51	1.082563

Solvation input


CPCM Dielectric	-0.02566092Eh
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	-1079.75415286	Eh
Nuclear Repulsion	1983.40294941	Eh
Electronic Energy	-3063.15710227	Eh
One Electron Energy	-5405.69366441	Eh
Two Electron Energy	2342.53656215	Eh
Potential Energy	-2154.59803488	Eh
Kinetic Energy	1074.84388202	Eh
Virial Ratio	2.00456836
Dispersion correction	-0.021089237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.91946	33.73198	-0.18748
y	-3.65048	4.12860	0.47812
z	5.63134	-5.95433	-0.32299
μ [Debye]			1.54208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75415286	Eh
Final Single Point Energy	-1079.7752421
CPCM Dielectric	-0.02566092	Eh
Nuclear Repulsion	1983.40294941	Eh
Dispersion correction	-0.021089237	Eh

Report data

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