Empenthrin-EZ_CONF64_gas

Title:	Empenthrin-EZ_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459121
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_CONF64_gas
O	-1.131738	-1.215326	-0.363635
O	-0.404375	-0.201303	1.499796
C	1.735871	0.906016	-0.519021
C	2.332651	-0.154340	0.356332
C	1.052684	-0.445942	-0.380195
C	1.142019	2.137035	0.120471
C	2.376517	1.179882	-1.857502
C	3.574459	-0.881726	-0.013213
C	-0.209105	-0.587656	0.377874
C	4.810273	-0.449561	0.240208
C	5.097619	0.850521	0.927518
C	6.015672	-1.254049	-0.141299
C	-2.454259	-1.318344	0.185064
C	-3.240827	-0.070637	-0.146324
C	-3.051328	-2.522075	-0.383129
C	-3.546200	0.142012	-1.597035
C	-3.567791	0.752037	0.849391
C	-4.276251	2.064140	0.755907
C	-3.580981	-3.500802	-0.829224
C	-3.325635	3.228891	1.031143
H	2.191085	0.013883	1.420865
H	1.124517	-1.083498	-1.255217
H	0.333461	2.543977	-0.490736
H	0.746108	1.950425	1.115415
H	1.907503	2.911148	0.205246
H	2.773049	0.279023	-2.323547
H	1.655559	1.626038	-2.544801
H	3.207618	1.879101	-1.745240
H	3.454223	-1.839023	-0.512345
H	5.615174	0.682120	1.875353
H	5.760281	1.471952	0.320146
H	4.198349	1.427051	1.135613
H	6.669620	-0.688740	-0.810076
H	6.613924	-1.507318	0.737546
H	5.746901	-2.183762	-0.641218
H	-2.395134	-1.436878	1.270644
H	-4.000325	1.111154	-1.788427
H	-2.638539	0.078940	-2.199365
H	-4.226267	-0.625445	-1.971124
H	-3.248498	0.479469	1.851604
H	-5.085802	2.081115	1.491137
H	-4.750149	2.196536	-0.217164
H	-4.040212	-4.373935	-1.225719
H	-3.853855	4.182389	1.011952
H	-2.850761	3.130467	2.007807
H	-2.531168	3.266494	0.285547

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	1.339797
O1	C13	1.435530
O2	C9	1.202542
C3	C7	1.508960
C3	C6	1.508979
C3	C5	1.521120
C3	C4	1.498914
C4	C8	1.485847
C4	H21	1.087001
C4	C5	1.505264
C5	H22	1.085035
C5	C9	1.478805
C6	H24	1.086960
C6	H25	1.091972
C6	H23	1.092219
C7	H26	1.089028
C7	H28	1.091897
C7	H27	1.091428
C8	C10	1.333501
C8	H29	1.086281
C10	C12	1.498578
C10	C11	1.498391
C11	H30	1.092984
C11	H32	1.088291
C11	H31	1.092794
C12	H34	1.092895
C12	H33	1.092925
C12	H35	1.089276
C13	H36	1.093632
C13	C14	1.511714
C13	C15	1.458870
C14	C16	1.497676
C14	C17	1.332346
C15	C19	1.198933
C16	H37	1.087243
C16	H38	1.091159
C16	H39	1.091524
C17	H40	1.086587
C17	C18	1.494078
C18	H42	1.090401
C18	C20	1.528421
C18	H41	1.093720
C19	H43	1.063232
C20	H45	1.090443
C20	H44	1.090203
C20	H46	1.090186

Total SCF energy

	Value	Units
Total Energy	-851.99515815	Eh
Nuclear Repulsion	1550.95206328	Eh
Electronic Energy	-2402.94722143	Eh
One Electron Energy	-4234.82829200	Eh
Two Electron Energy	1831.88107057	Eh
Potential Energy	-1700.01483656	Eh
Kinetic Energy	848.01967841	Eh
Virial Ratio	2.00468796
Dispersion correction	-0.021284190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.71927	-11.50078	0.21848
y	16.82540	-16.47205	0.35334
z	-3.04947	2.50247	-0.54700
μ [Debye]			1.74590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99515815	Eh
Final Single Point Energy	-852.01644234
Nuclear Repulsion	1550.95206328	Eh
Dispersion correction	-0.021284190	Eh

Report data

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