Empenthrin-EZ_CONF14_gas

Title:	Empenthrin-EZ_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459087
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_CONF14_gas
O	-0.806314	-1.021181	-0.262896
O	-0.153472	-0.058544	1.651975
C	1.603878	1.585443	-0.405414
C	2.446683	0.641446	0.384372
C	1.208782	0.119364	-0.307954
C	0.809983	2.641793	0.322833
C	2.083802	2.032854	-1.765370
C	3.795570	0.222784	-0.077246
C	0.042180	-0.303261	0.491371
C	4.311813	-1.000414	0.048429
C	3.580015	-2.144323	0.681112
C	5.690552	-1.318404	-0.445560
C	-2.023689	-1.410523	0.358577
C	-3.044579	-0.285275	0.425728
C	-2.558987	-2.535918	-0.401403
C	-4.024814	-0.458273	1.542262
C	-3.026922	0.701774	-0.465733
C	-3.944310	1.880489	-0.543732
C	-3.044844	-3.458354	-0.993600
C	-3.187765	3.199064	-0.399248
H	2.332327	0.735715	1.461946
H	1.364473	-0.455900	-1.213609
H	1.415191	3.543798	0.431755
H	-0.087012	2.913540	-0.237075
H	0.500010	2.328893	1.316941
H	1.239213	2.324545	-2.391849
H	2.741876	2.899755	-1.675976
H	2.633127	1.252819	-2.292316
H	4.410908	0.994426	-0.531523
H	3.405855	-2.943970	-0.043657
H	4.176420	-2.581176	1.485531
H	2.618924	-1.856969	1.101014
H	5.665045	-2.124044	-1.183775
H	6.170105	-0.456152	-0.907248
H	6.331494	-1.664024	0.369061
H	-1.818908	-1.750650	1.380806
H	-3.511612	-0.424438	2.506250
H	-4.798113	0.305341	1.549736
H	-4.523732	-1.428206	1.477158
H	-2.254535	0.685608	-1.229949
H	-4.730747	1.827522	0.209541
H	-4.452509	1.865764	-1.512995
H	-3.466860	-4.274881	-1.528105
H	-2.695421	3.263488	0.571022
H	-2.418463	3.299697	-1.166711
H	-3.859704	4.052173	-0.494987

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	C13	1.421203
O1	C9	1.343231
O2	C9	1.202151
C3	C6	1.508804
C3	C4	1.491715
C3	C7	1.509962
C3	C5	1.521508
C4	C8	1.485889
C4	H21	1.087718
C4	C5	1.511385
C5	H22	1.084149
C5	C9	1.475972
C6	H25	1.087309
C6	H23	1.091675
C6	H24	1.091762
C7	H28	1.089901
C7	H26	1.091279
C7	H27	1.092049
C8	H29	1.086480
C8	C10	1.333610
C10	C11	1.498113
C10	C12	1.498687
C11	H30	1.093187
C11	H31	1.092533
C11	H32	1.087468
C12	H33	1.093009
C12	H34	1.089314
C12	H35	1.092642
C13	C14	1.520825
C13	C15	1.459667
C13	H36	1.096619
C14	C16	1.495807
C14	C17	1.330143
C15	C19	1.199017
C16	H37	1.092609
C16	H39	1.092670
C16	H38	1.086809
C17	H40	1.086678
C17	C18	1.495678
C18	H42	1.094511
C18	C20	1.527048
C18	H41	1.090279
C19	H43	1.063254
C20	H44	1.089944
C20	H46	1.090166
C20	H45	1.091307

Total SCF energy

	Value	Units
Total Energy	-851.99312353	Eh
Nuclear Repulsion	1573.49482180	Eh
Electronic Energy	-2425.48794534	Eh
One Electron Energy	-4279.84344299	Eh
Two Electron Energy	1854.35549765	Eh
Potential Energy	-1700.00566140	Eh
Kinetic Energy	848.01253786	Eh
Virial Ratio	2.00469402
Dispersion correction	-0.021759622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.00507	-5.97358	0.03149
y	11.86743	-11.78804	0.07938
z	-2.46260	1.97402	-0.48857
μ [Debye]			1.26068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99312353	Eh
Final Single Point Energy	-852.01488315
Nuclear Repulsion	1573.4948218	Eh
Dispersion correction	-0.021759622	Eh

Report data

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