Empenthrin-EZ_CONF412_gas

Title:	Empenthrin-EZ_CONF412_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413250
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_CONF412_gas
O	-0.730832	-0.605623	0.538686
O	-0.807934	0.994226	2.104409
C	2.147520	-1.034421	1.529538
C	2.109947	-0.312900	0.213679
C	1.306140	0.218582	1.383206
C	1.508817	-2.399451	1.628996
C	3.373254	-0.905895	2.403154
C	3.249420	0.474811	-0.295728
C	-0.173496	0.258514	1.398360
C	3.817351	0.371767	-1.499278
C	3.391351	-0.594433	-2.562513
C	4.969885	1.251291	-1.882784
C	-2.158596	-0.588388	0.412675
C	-2.563677	0.391691	-0.663876
C	-2.565192	-1.955882	0.104467
C	-2.063639	0.084436	-2.041513
C	-3.295391	1.448468	-0.312638
C	-3.816943	2.540195	-1.188921
C	-2.930087	-3.069900	-0.148207
C	-5.342937	2.527713	-1.259705
H	1.515829	-0.813195	-0.542035
H	1.715130	1.090157	1.882910
H	2.259132	-3.166525	1.428361
H	1.122785	-2.575334	2.635103
H	0.692106	-2.547368	0.927615
H	3.130203	-1.148744	3.438868
H	4.150865	-1.595934	2.070949
H	3.800291	0.095808	2.394154
H	3.657205	1.216967	0.384635
H	2.573370	-1.244955	-2.261898
H	3.080104	-0.063455	-3.465667
H	4.227051	-1.235384	-2.853605
H	5.854075	0.657094	-2.127232
H	4.736139	1.841139	-2.772897
H	5.241556	1.943283	-1.086647
H	-2.609870	-0.294890	1.364529
H	-0.972448	0.074234	-2.069613
H	-2.399262	-0.901569	-2.368152
H	-2.402338	0.808503	-2.778173
H	-3.568137	1.543343	0.735323
H	-3.402868	2.479039	-2.195668
H	-3.485164	3.499830	-0.781898
H	-3.255700	-4.058579	-0.365554
H	-5.705609	1.599169	-1.700200
H	-5.787204	2.617004	-0.267529
H	-5.715301	3.355448	-1.863377

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	1.340297
O1	C13	1.433418
O2	C9	1.200953
C3	C6	1.510344
C3	C7	1.510678
C3	C4	1.501163
C3	C5	1.516361
C4	H21	1.083686
C4	C8	1.475935
C4	C5	1.515379
C5	H22	1.084721
C5	C9	1.480252
C6	H24	1.091882
C6	H23	1.091618
C6	H25	1.086661
C7	H26	1.091216
C7	H27	1.091418
C7	H28	1.088968
C8	H29	1.086268
C8	C10	1.334802
C10	C12	1.499658
C10	C11	1.498495
C11	H31	1.092932
C11	H30	1.087493
C11	H32	1.092679
C12	H35	1.089262
C12	H33	1.092985
C12	H34	1.093096
C13	C14	1.511161
C13	C15	1.459573
C13	H36	1.093533
C14	C17	1.332498
C14	C16	1.497440
C15	C19	1.199178
C16	H38	1.091578
C16	H37	1.091600
C16	H39	1.087041
C17	C18	1.493906
C17	H40	1.087021
C18	H42	1.093912
C18	C20	1.527686
C18	H41	1.090292
C19	H43	1.063367
C20	H46	1.090055
C20	H44	1.089844
C20	H45	1.090761

Total SCF energy

	Value	Units
Total Energy	-851.99336681	Eh
Nuclear Repulsion	1553.09701821	Eh
Electronic Energy	-2405.09038502	Eh
One Electron Energy	-4238.95335730	Eh
Two Electron Energy	1833.86297228	Eh
Potential Energy	-1700.01485398	Eh
Kinetic Energy	848.02148717	Eh
Virial Ratio	2.00468370
Dispersion correction	-0.020476899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.30928	-7.96145	0.34783
y	3.52941	-3.89066	-0.36125
z	-11.13477	10.32571	-0.80906
μ [Debye]			2.41947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99336681	Eh
Final Single Point Energy	-852.01384371
Nuclear Repulsion	1553.09701821	Eh
Dispersion correction	-0.020476899	Eh

Report data

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