Empenthrin-EZ_CONF236_octanol

Title:	Empenthrin-EZ_CONF236_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459151
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF236_octanol
O	-0.804046	-1.203602	-0.064953
O	-0.369303	-0.954425	2.114347
C	2.121436	-1.884979	-0.496457
C	1.952284	-0.414030	-0.649713
C	1.447719	-1.102914	0.618422
C	1.348302	-2.817386	-1.398723
C	3.483135	-2.429869	-0.132698
C	3.070619	0.557436	-0.572081
C	0.020252	-1.088719	0.977009
C	2.912796	1.854402	-0.292486
C	1.574611	2.460309	0.014927
C	4.069555	2.804596	-0.292330
C	-2.208248	-0.971292	0.143536
C	-2.508529	0.493590	-0.070859
C	-2.908911	-1.831424	-0.804868
C	-2.298681	1.011103	-1.460582
C	-2.909547	1.219339	0.974908
C	-3.225689	2.680678	0.991156
C	-3.518935	-2.522843	-1.573802
C	-2.098829	3.496899	1.619432
H	1.152807	-0.125585	-1.327354
H	2.067179	-0.956918	1.496049
H	1.986545	-3.119645	-2.231374
H	1.052014	-3.725258	-0.870395
H	0.456179	-2.368867	-1.827155
H	3.386815	-3.415658	0.326603
H	4.105619	-2.541953	-1.023053
H	4.019396	-1.793071	0.570846
H	4.068557	0.189196	-0.792617
H	1.669380	3.271841	0.737691
H	1.125250	2.894349	-0.881743
H	0.864908	1.738638	0.417363
H	3.898768	3.628824	-0.990655
H	4.203875	3.260565	0.692196
H	5.005101	2.318335	-0.569399
H	-2.493355	-1.268737	1.155512
H	-1.328834	0.703479	-1.855686
H	-3.054593	0.625830	-2.148661
H	-2.334957	2.097310	-1.508728
H	-2.999934	0.717897	1.935164
H	-4.140063	2.831473	1.571287
H	-3.434701	3.055590	-0.011495
H	-4.068028	-3.147329	-2.242970
H	-1.870199	3.153256	2.629617
H	-1.183732	3.422148	1.029632
H	-2.369692	4.551953	1.682560

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	C9	1.333548
O1	C13	1.438478
O2	C9	1.209680
C3	C5	1.519367
C3	C7	1.511109
C3	C4	1.488553
C3	C6	1.510365
C4	H21	1.086996
C4	C5	1.528827
C4	C8	1.483390
C5	H22	1.084101
C5	C9	1.471886
C6	H24	1.091398
C6	H23	1.091798
C6	H25	1.086557
C7	H26	1.091794
C7	H28	1.089982
C7	H27	1.092145
C8	C10	1.336115
C8	H29	1.086332
C10	C12	1.496984
C10	C11	1.500788
C11	H32	1.089239
C11	H30	1.090850
C11	H31	1.092855
C12	H34	1.093271
C12	H33	1.093699
C12	H35	1.090167
C13	C14	1.510633
C13	H36	1.092637
C13	C15	1.459529
C14	C17	1.334599
C14	C16	1.497727
C15	C19	1.200604
C16	H37	1.091487
C16	H39	1.087879
C16	H38	1.092379
C17	C18	1.495233
C17	H40	1.087063
C18	H42	1.090667
C18	H41	1.093330
C18	C20	1.526683
C19	H43	1.067367
C20	H45	1.091263
C20	H46	1.091096
C20	H44	1.091254

Solvation input


CPCM Dielectric	-0.02112120Eh
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	-852.00766023	Eh
Nuclear Repulsion	1599.97252617	Eh
Electronic Energy	-2451.98018640	Eh
One Electron Energy	-4333.19746690	Eh
Two Electron Energy	1881.21728050	Eh
Potential Energy	-1699.98454522	Eh
Kinetic Energy	847.97688499	Eh
Virial Ratio	2.00475340
Dispersion correction	-0.023259816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.60938	-9.38899	0.22040
y	14.99498	-14.34408	0.65090
z	-3.74178	2.56931	-1.17247
μ [Debye]			3.45436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00766023	Eh
Final Single Point Energy	-852.03092004
CPCM Dielectric	-0.0211212	Eh
Nuclear Repulsion	1599.97252617	Eh
Dispersion correction	-0.023259816	Eh

Report data

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