Bioresmethrin_CONF53_octanol

Title:	Bioresmethrin_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454591
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_CONF53_octanol
O	-1.726377	2.267495	0.272499
O	-0.888555	1.126375	2.005262
O	2.054180	3.185736	-1.647523
C	-1.666200	-1.208339	-0.000453
C	-2.528781	-1.228229	1.229727
C	-2.373652	0.057017	0.464639
C	-0.170923	-1.352588	0.150614
C	-2.194728	-1.829755	-1.269023
C	-3.853019	-1.899835	1.251897
C	-1.587533	1.175458	1.020322
C	-4.085391	-3.125658	1.728964
C	-5.464211	-3.712308	1.727019
C	-3.018653	-4.009888	2.297662
C	-0.869786	3.393412	0.533277
C	0.456389	3.187568	-0.107999
C	1.566245	2.418333	0.369653
C	0.819636	3.627262	-1.336721
C	2.504588	2.447312	-0.606127
C	3.823109	1.769087	-0.749838
C	3.646968	0.294934	-1.028526
C	3.288757	-0.150541	-2.298843
C	3.788242	-0.638342	-0.006431
C	3.078569	-1.500751	-2.540661
C	3.579358	-1.990464	-0.245749
C	3.222819	-2.425872	-1.514146
H	-1.969985	-1.268715	2.160564
H	-3.209827	0.359897	-0.157687
H	0.204556	-0.999146	1.108996
H	0.102807	-2.406376	0.065984
H	0.357652	-0.813830	-0.639284
H	-2.021939	-2.908564	-1.266282
H	-3.264351	-1.669213	-1.402610
H	-1.684896	-1.416479	-2.141754
H	-4.691578	-1.339965	0.846924
H	-5.495881	-4.641637	1.151851
H	-6.202017	-3.030195	1.304213
H	-5.785444	-3.967227	2.740623
H	-2.987407	-4.963972	1.764895
H	-3.227881	-4.250714	3.343453
H	-2.022601	-3.572719	2.248176
H	-0.784698	3.573782	1.605237
H	-1.384550	4.243948	0.088927
H	1.651271	1.904015	1.313235
H	0.321093	4.242607	-2.069996
H	4.397121	1.902754	0.168617
H	4.393744	2.243399	-1.551019
H	3.173141	0.563426	-3.106443
H	4.065788	-0.305344	0.986965
H	2.803135	-1.832419	-3.533885
H	3.697169	-2.703273	0.560694
H	3.061404	-3.479432	-1.703413

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	1.438556
O1	C10	1.330812
O2	C10	1.208754
O3	C17	1.347458
O3	C18	1.353751
C4	C6	1.522473
C4	C5	1.502593
C4	C8	1.508234
C4	C7	1.509795
C5	H26	1.086439
C5	C6	1.503756
C5	C9	1.484976
C6	H27	1.085456
C6	C10	1.475695
C7	H28	1.088302
C7	H29	1.092044
C7	H30	1.092516
C8	H32	1.089822
C8	H31	1.092562
C8	H33	1.091964
C9	C11	1.335751
C9	H34	1.086572
C11	C13	1.497735
C11	C12	1.498435
C12	H36	1.090138
C12	H35	1.093377
C12	H37	1.093420
C13	H40	1.088892
C13	H38	1.093203
C13	H39	1.093367
C14	H41	1.090354
C14	H42	1.088963
C14	C15	1.487396
C15	C16	1.432360
C15	C17	1.354635
C16	H43	1.078007
C16	C18	1.354058
C17	H44	1.079299
C18	C19	1.489678
C19	H45	1.091291
C19	H46	1.092011
C19	C20	1.510569
C20	C21	1.393007
C20	C22	1.391273
C21	H47	1.084128
C21	C23	1.387704
C22	H48	1.083861
C22	C24	1.388935
C23	C25	1.389385
C23	H49	1.082756
C24	C25	1.387635
C24	H50	1.082740
C25	H51	1.082527

Solvation input


CPCM Dielectric	-0.02443306Eh
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	-1079.75209974	Eh
Nuclear Repulsion	2166.14836314	Eh
Electronic Energy	-3245.90046287	Eh
One Electron Energy	-5771.82862030	Eh
Two Electron Energy	2525.92815742	Eh
Potential Energy	-2154.61123578	Eh
Kinetic Energy	1074.85913604	Eh
Virial Ratio	2.00455219
Dispersion correction	-0.026109724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.34450	15.15836	-0.18615
y	-24.65457	24.34521	-0.30936
z	3.45223	-4.17656	-0.72433
μ [Debye]			2.05714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75209974	Eh
Final Single Point Energy	-1079.77820946
CPCM Dielectric	-0.02443306	Eh
Nuclear Repulsion	2166.14836314	Eh
Dispersion correction	-0.026109724	Eh

Report data

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