Empenthrin-EZ_CONF74_gas

Title:	Empenthrin-EZ_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459122
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_CONF74_gas
O	-1.033932	-1.052305	-0.421662
O	-0.270590	0.006595	1.401911
C	1.930498	0.960695	-0.616504
C	2.467293	-0.127473	0.264149
C	1.171190	-0.347874	-0.472203
C	1.410787	2.227783	0.017357
C	2.593147	1.193040	-1.952428
C	3.662760	-0.924534	-0.106015
C	-0.091396	-0.423999	0.293387
C	4.902158	-0.691400	0.327725
C	5.253902	0.437062	1.248909
C	6.048809	-1.564547	-0.082824
C	-2.350506	-1.121613	0.145454
C	-3.142304	0.105233	-0.246618
C	-2.952602	-2.357805	-0.342699
C	-3.454175	0.240672	-1.704996
C	-3.469858	0.973462	0.709633
C	-4.239723	2.246392	0.576035
C	-3.476782	-3.367942	-0.720497
C	-5.513463	2.222661	1.418897
H	2.336180	0.053223	1.327232
H	1.206998	-0.995983	-1.341654
H	2.222702	2.952838	0.101489
H	0.630487	2.680515	-0.597894
H	1.001227	2.069050	1.011487
H	3.470607	1.831425	-1.832531
H	2.928229	0.269134	-2.421962
H	1.908694	1.691041	-2.641370
H	3.503924	-1.764115	-0.776927
H	6.033132	1.064203	0.808867
H	4.406192	1.078903	1.480268
H	5.657324	0.059241	2.191843
H	6.825586	-0.982896	-0.585607
H	6.521381	-2.028592	0.786629
H	5.735767	-2.360781	-0.757223
H	-2.279181	-1.177027	1.235262
H	-4.102348	-0.569875	-2.043231
H	-3.947514	1.180359	-1.940248
H	-2.543961	0.187437	-2.304551
H	-3.153040	0.744505	1.723927
H	-4.491392	2.456743	-0.463682
H	-3.606497	3.074169	0.910078
H	-3.929782	-4.270705	-1.053079
H	-6.183050	1.426439	1.094046
H	-5.287721	2.054219	2.472695
H	-6.052295	3.167215	1.344124

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	1.339566
O1	C13	1.435197
O2	C9	1.202642
C3	C6	1.509103
C3	C7	1.509232
C3	C5	1.519778
C3	C4	1.499269
C4	C8	1.483735
C4	H21	1.086272
C4	C5	1.506876
C5	H22	1.085022
C5	C9	1.478528
C6	H25	1.086844
C6	H23	1.091782
C6	H24	1.091956
C7	H26	1.091717
C7	H27	1.089194
C7	H28	1.091385
C8	C10	1.333638
C8	H29	1.086392
C10	C12	1.498581
C10	C11	1.498576
C11	H32	1.092988
C11	H30	1.092768
C11	H31	1.088163
C12	H34	1.092982
C12	H33	1.092928
C12	H35	1.089403
C13	C15	1.459104
C13	H36	1.093544
C13	C14	1.511891
C14	C16	1.497489
C14	C17	1.332490
C15	C19	1.199113
C16	H38	1.087078
C16	H39	1.091233
C16	H37	1.091567
C17	C18	1.493617
C17	H40	1.087008
C18	H42	1.094429
C18	H41	1.090228
C18	C20	1.527545
C19	H43	1.063391
C20	H45	1.090790
C20	H46	1.090006
C20	H44	1.089883

Total SCF energy

	Value	Units
Total Energy	-851.99563322	Eh
Nuclear Repulsion	1531.75721402	Eh
Electronic Energy	-2383.75284724	Eh
One Electron Energy	-4196.44770730	Eh
Two Electron Energy	1812.69486005	Eh
Potential Energy	-1700.01622366	Eh
Kinetic Energy	848.02059043	Eh
Virial Ratio	2.00468744
Dispersion correction	-0.020169269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.51315	-8.33337	0.17978
y	13.60156	-13.31525	0.28632
z	-1.98001	1.44960	-0.53042
μ [Debye]			1.59879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99563322	Eh
Final Single Point Energy	-852.01580249
Nuclear Repulsion	1531.75721402	Eh
Dispersion correction	-0.020169269	Eh

Report data

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