Bioresmethrin_CONF571_octanol

Title:	Bioresmethrin_CONF571_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454602
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_CONF571_octanol
O	-1.675804	2.017952	0.170346
O	-1.705105	0.221831	-1.162043
O	2.399022	1.034792	0.641039
C	-4.475049	-0.248590	0.275362
C	-3.433804	-1.141359	0.880532
C	-3.154415	0.339524	0.744672
C	-4.776499	-0.384267	-1.196482
C	-5.685346	0.121837	1.097969
C	-3.569365	-1.718314	2.238215
C	-2.120467	0.812157	-0.194427
C	-3.713266	-3.015525	2.524962
C	-3.813901	-3.486122	3.944427
C	-3.786653	-4.100662	1.494973
C	-0.659442	2.636284	-0.612664
C	0.700622	2.141642	-0.261861
C	1.929128	2.644369	-0.799024
C	1.051811	1.169167	0.609695
C	2.924670	1.936654	-0.214963
C	4.400592	1.947218	-0.382436
C	4.895800	0.704860	-1.085007
C	4.661395	0.533640	-2.447649
C	5.563116	-0.296441	-0.388753
C	5.089103	-0.611955	-3.100853
C	5.994394	-1.445617	-1.040831
C	5.758906	-1.606511	-2.398300
H	-2.909873	-1.759603	0.158013
H	-3.221973	0.919178	1.659026
H	-3.940695	-0.776206	-1.771854
H	-5.615520	-1.069513	-1.334698
H	-5.064156	0.575466	-1.631329
H	-6.433141	-0.673107	1.053991
H	-5.447206	0.292370	2.147590
H	-6.148482	1.032594	0.713035
H	-3.542392	-1.014529	3.065595
H	-3.736095	-2.665758	4.658046
H	-3.026099	-4.208312	4.175973
H	-4.762929	-3.998821	4.123027
H	-2.924270	-4.768689	1.568838
H	-3.833617	-3.729374	0.472903
H	-4.669924	-4.722706	1.659450
H	-0.740863	3.702219	-0.394969
H	-0.856961	2.510950	-1.680234
H	2.048075	3.430724	-1.528415
H	0.491123	0.513611	1.257835
H	4.890191	2.045495	0.590049
H	4.664688	2.835418	-0.959150
H	4.138679	1.304818	-3.002315
H	5.752073	-0.177628	0.671822
H	4.902072	-0.728461	-4.160933
H	6.513440	-2.216287	-0.484961
H	6.093781	-2.501249	-2.907469

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	1.424230
O1	C10	1.335936
O2	C10	1.207183
O3	C17	1.354259
O3	C18	1.349963
C4	C6	1.519936
C4	C7	1.508511
C4	C8	1.509542
C4	C5	1.499153
C5	C9	1.481404
C5	H26	1.085709
C5	C6	1.513119
C6	H27	1.084715
C6	C10	1.474563
C7	H29	1.092072
C7	H30	1.092211
C7	H28	1.087767
C8	H32	1.089723
C8	H31	1.092276
C8	H33	1.091855
C9	C11	1.336296
C9	H34	1.086554
C11	C12	1.498823
C11	C13	1.497927
C12	H35	1.090093
C12	H37	1.093349
C12	H36	1.093528
C13	H39	1.088433
C13	H40	1.092776
C13	H38	1.093353
C14	H41	1.090980
C14	H42	1.092899
C14	C15	1.489130
C15	C17	1.352276
C15	C16	1.431959
C16	H43	1.079126
C16	C18	1.353917
C17	H44	1.078986
C18	C19	1.485431
C19	H45	1.093203
C19	H46	1.091442
C19	C20	1.510725
C20	C21	1.393218
C20	C22	1.390210
C21	C23	1.386361
C21	H47	1.084252
C22	C24	1.389896
C22	H48	1.083808
C23	C25	1.389733
C23	H49	1.082739
C24	H50	1.082743
C24	C25	1.387106
C25	H51	1.082567

Solvation input


CPCM Dielectric	-0.02771817Eh
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	-1079.75382348	Eh
Nuclear Repulsion	2043.87526589	Eh
Electronic Energy	-3123.62908937	Eh
One Electron Energy	-5527.16488383	Eh
Two Electron Energy	2403.53579446	Eh
Potential Energy	-2154.60729187	Eh
Kinetic Energy	1074.85346839	Eh
Virial Ratio	2.00455909
Dispersion correction	-0.021896703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.85416	25.37199	-0.48216
y	-14.78788	15.38067	0.59279
z	7.69688	-7.20733	0.48955
μ [Debye]			2.30666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75382348	Eh
Final Single Point Energy	-1079.77572018
CPCM Dielectric	-0.02771817	Eh
Nuclear Repulsion	2043.87526589	Eh
Dispersion correction	-0.021896703	Eh

Report data

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