Empenthrin-EZ_CONF237_gas

Title:	Empenthrin-EZ_CONF237_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420079
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_CONF237_gas
O	-0.824597	-0.089177	-0.002122
O	0.171281	-0.025772	2.001080
C	2.274337	1.675194	0.376580
C	2.799386	0.302536	0.629973
C	1.424237	0.464966	0.020573
C	1.909652	2.548652	1.551410
C	2.807765	2.453371	-0.803072
C	3.914416	-0.265320	-0.171042
C	0.228634	0.096197	0.806766
C	3.991750	-1.519031	-0.619046
C	2.935819	-2.552674	-0.371631
C	5.172229	-1.988275	-1.414963
C	-2.061388	-0.480921	0.601824
C	-3.164060	-0.145711	-0.374194
C	-2.031854	-1.909055	0.915002
C	-3.079584	-0.810712	-1.712548
C	-4.118325	0.695577	0.022250
C	-5.298533	1.181283	-0.755146
C	-2.035443	-3.082823	1.161250
C	-5.187783	2.671985	-1.070855
H	2.774984	0.000731	1.674709
H	1.341564	0.262075	-1.041193
H	2.780936	3.129887	1.859390
H	1.122505	3.255962	1.282816
H	1.570179	1.978848	2.412641
H	3.720252	2.988747	-0.532216
H	3.040095	1.812818	-1.653837
H	2.077726	3.193850	-1.134081
H	4.742590	0.405708	-0.382382
H	2.515354	-2.913985	-1.313710
H	3.365634	-3.423854	0.128753
H	2.116560	-2.190435	0.244619
H	4.861445	-2.356780	-2.395853
H	5.903755	-1.196377	-1.570862
H	5.677457	-2.819664	-0.917228
H	-2.211478	0.073656	1.532680
H	-3.043879	-1.896477	-1.604035
H	-3.925247	-0.569640	-2.351826
H	-2.171444	-0.512784	-2.238744
H	-4.037948	1.111746	1.023970
H	-6.203690	1.006341	-0.166288
H	-5.426332	0.618834	-1.680208
H	-2.031983	-4.120791	1.392238
H	-6.074579	3.030771	-1.593577
H	-5.079223	3.263553	-0.160859
H	-4.320415	2.873593	-1.699127

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	1.431037
O1	C9	1.340880
O2	C9	1.201895
C3	C4	1.491333
C3	C5	1.521204
C3	C6	1.508691
C3	C7	1.510524
C4	C5	1.512874
C4	H21	1.087729
C4	C8	1.485725
C5	H22	1.084134
C5	C9	1.477686
C6	H25	1.087031
C6	H23	1.091706
C6	H24	1.091802
C7	H27	1.089994
C7	H28	1.091253
C7	H26	1.092073
C8	C10	1.333596
C8	H29	1.086653
C10	C11	1.498206
C10	C12	1.499068
C11	H31	1.092740
C11	H32	1.087275
C11	H30	1.093092
C12	H34	1.089283
C12	H35	1.092796
C12	H33	1.092945
C13	H36	1.093881
C13	C15	1.462368
C13	C14	1.510252
C14	C16	1.496848
C14	C17	1.332500
C15	C19	1.199326
C16	H39	1.091037
C16	H37	1.091758
C16	H38	1.087170
C17	H40	1.087704
C17	C18	1.494371
C18	H41	1.093923
C18	C20	1.527786
C18	H42	1.090147
C19	H43	1.063365
C20	H46	1.089816
C20	H44	1.090125
C20	H45	1.090794

Total SCF energy

	Value	Units
Total Energy	-851.99484459	Eh
Nuclear Repulsion	1540.87179770	Eh
Electronic Energy	-2392.86664229	Eh
One Electron Energy	-4214.67062251	Eh
Two Electron Energy	1821.80398021	Eh
Potential Energy	-1700.01034421	Eh
Kinetic Energy	848.01549962	Eh
Virial Ratio	2.00469254
Dispersion correction	-0.020007072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.02351	-3.15206	-0.12855
y	6.81722	-6.71271	0.10451
z	-10.76152	9.91216	-0.84937
μ [Debye]			2.19960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99484459	Eh
Final Single Point Energy	-852.01485166
Nuclear Repulsion	1540.8717977	Eh
Dispersion correction	-0.020007072	Eh

Report data

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