Empenthrin-EZ_CONF105_gas

Title:	Empenthrin-EZ_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420101
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF105_gas
O	-1.064335	-1.111359	-0.300073
O	-0.293796	-0.034201	1.509778
C	1.924061	0.823758	-0.544039
C	2.451263	-0.211586	0.401334
C	1.163975	-0.477084	-0.332215
C	1.397443	2.123028	0.014457
C	2.581729	0.978435	-1.893550
C	3.654202	-1.032332	0.103388
C	-0.111503	-0.498501	0.415397
C	4.911409	-0.600645	0.209848
C	5.265917	0.793048	0.629606
C	6.077137	-1.497973	-0.075849
C	-2.395250	-1.099025	0.237738
C	-3.103129	0.169217	-0.183978
C	-3.057088	-2.302891	-0.253369
C	-3.402764	0.293191	-1.645863
C	-3.366107	1.081505	0.751172
C	-4.032107	2.408421	0.587400
C	-3.638126	-3.281270	-0.631460
C	-5.281781	2.521482	1.458058
H	2.306074	0.029772	1.451732
H	1.207336	-1.168808	-1.166986
H	2.207395	2.853978	0.064265
H	0.620802	2.540575	-0.629518
H	0.982563	2.018841	1.013731
H	1.884188	1.413453	-2.611506
H	3.444938	1.643574	-1.824061
H	2.934791	0.030751	-2.297283
H	3.483821	-2.062167	-0.197329
H	5.892110	1.278278	-0.123222
H	4.392257	1.420566	0.794281
H	5.848070	0.781820	1.554656
H	6.719488	-1.597999	0.802515
H	5.762665	-2.496712	-0.375764
H	6.702194	-1.087640	-0.872915
H	-2.351830	-1.148119	1.329351
H	-2.497614	0.164362	-2.241798
H	-4.104300	-0.478450	-1.968036
H	-3.830322	1.259010	-1.903150
H	-3.067591	0.853116	1.770932
H	-4.290507	2.603946	-0.453568
H	-3.324009	3.190875	0.877574
H	-4.144037	-4.153599	-0.968361
H	-5.045387	2.360812	2.510736
H	-5.736251	3.508249	1.369561
H	-6.027394	1.780296	1.170951

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	1.339918
O1	C13	1.435523
O2	C9	1.202695
C3	C6	1.509088
C3	C7	1.509183
C3	C5	1.521443
C3	C4	1.497868
C4	C8	1.486425
C4	H21	1.087506
C4	C5	1.505222
C5	H22	1.084991
C5	C9	1.478589
C6	H25	1.086982
C6	H23	1.092150
C6	H24	1.091889
C7	H28	1.088925
C7	H27	1.091956
C7	H26	1.091451
C8	C10	1.333513
C8	H29	1.086287
C10	C12	1.498580
C10	C11	1.498083
C11	H32	1.093044
C11	H31	1.088200
C11	H30	1.092848
C12	H33	1.092769
C12	H35	1.092879
C12	H34	1.089184
C13	C15	1.458941
C13	H36	1.093579
C13	C14	1.512407
C14	C16	1.497417
C14	C17	1.332641
C15	C19	1.199076
C16	H39	1.087110
C16	H37	1.091344
C16	H38	1.091503
C17	C18	1.493681
C17	H40	1.086823
C18	H42	1.094458
C18	H41	1.090236
C18	C20	1.527257
C19	H43	1.063206
C20	H44	1.090792
C20	H45	1.089993
C20	H46	1.089828

Total SCF energy

	Value	Units
Total Energy	-851.99508977	Eh
Nuclear Repulsion	1538.69206333	Eh
Electronic Energy	-2390.68715310	Eh
One Electron Energy	-4210.31511370	Eh
Two Electron Energy	1819.62796060	Eh
Potential Energy	-1700.01549423	Eh
Kinetic Energy	848.02040446	Eh
Virial Ratio	2.00468702
Dispersion correction	-0.020798598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.26153	-9.04332	0.21821
y	14.59440	-14.28452	0.30988
z	-3.38108	2.79547	-0.58561
μ [Debye]			1.77305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99508977	Eh
Final Single Point Energy	-852.01588837
Nuclear Repulsion	1538.69206333	Eh
Dispersion correction	-0.020798598	Eh

Report data

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