Empenthrin-EZ_CONF142_water

Title:	Empenthrin-EZ_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419966
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_CONF142_water
O	-0.687821	-0.787402	-0.259014
O	-0.088425	0.707410	1.297530
C	2.041333	1.553773	-0.839466
C	2.688846	0.615854	0.116110
C	1.372269	0.219199	-0.537844
C	1.467109	2.847159	-0.317017
C	2.590285	1.677767	-2.240556
C	3.929195	-0.131775	-0.212643
C	0.154103	0.105618	0.275866
C	4.301197	-1.279397	0.360534
C	3.486836	-1.978986	1.404409
C	5.585195	-1.957308	-0.007938
C	-1.967121	-0.981470	0.373064
C	-2.960858	0.042227	-0.126513
C	-2.367463	-2.345660	0.041238
C	-3.239174	0.014099	-1.597477
C	-3.502567	0.879488	0.760347
C	-4.515590	1.948927	0.512670
C	-2.723534	-3.461344	-0.222872
C	-5.839562	1.635888	1.205284
H	2.580420	0.895691	1.161234
H	1.444830	-0.511474	-1.334973
H	1.175207	2.796809	0.729007
H	2.218487	3.634149	-0.405356
H	0.597716	3.157912	-0.899016
H	2.949818	0.729152	-2.638186
H	1.818029	2.046552	-2.917813
H	3.418714	2.388493	-2.268274
H	4.583341	0.306235	-0.961058
H	2.535909	-1.489798	1.609722
H	3.276841	-3.007625	1.101466
H	4.040790	-2.042991	2.344305
H	5.399517	-2.963660	-0.391557
H	6.140127	-1.404101	-0.765277
H	6.230936	-2.075611	0.865895
H	-1.864471	-0.906382	1.459081
H	-3.665450	-0.945748	-1.897918
H	-3.937718	0.789177	-1.903114
H	-2.326252	0.150122	-2.180254
H	-3.205274	0.773059	1.801117
H	-4.686034	2.104909	-0.552612
H	-4.125727	2.892614	0.904876
H	-3.032678	-4.455108	-0.459949
H	-5.703947	1.496833	2.278870
H	-6.553500	2.447914	1.064708
H	-6.287160	0.724923	0.806383

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	1.440067
O1	C9	1.338812
O2	C9	1.210277
C3	C5	1.523059
C3	C6	1.508487
C3	C4	1.487310
C3	C7	1.509893
C4	C5	1.522618
C4	H21	1.087359
C4	C8	1.485090
C5	H22	1.083772
C5	C9	1.469338
C6	H23	1.087156
C6	H24	1.091662
C6	H25	1.091391
C7	H26	1.089607
C7	H27	1.091356
C7	H28	1.091877
C8	C10	1.335647
C8	H29	1.086225
C10	C11	1.497426
C10	C12	1.497994
C11	H32	1.092871
C11	H30	1.088908
C11	H31	1.092690
C12	H33	1.092879
C12	H34	1.089748
C12	H35	1.092960
C13	H36	1.093439
C13	C14	1.511637
C13	C15	1.459930
C14	C16	1.497326
C14	C17	1.334532
C15	C19	1.200538
C16	H37	1.092375
C16	H39	1.091585
C16	H38	1.087255
C17	C18	1.493740
C17	H40	1.087618
C18	H41	1.090049
C18	H42	1.093784
C18	C20	1.526633
C19	H43	1.067400
C20	H46	1.090561
C20	H44	1.091015
C20	H45	1.090346

Solvation input


CPCM Dielectric	-0.02438608Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-851.99851389	Eh
Nuclear Repulsion	1542.96167694	Eh
Electronic Energy	-2394.96019083	Eh
One Electron Energy	-4219.69337393	Eh
Two Electron Energy	1824.73318309	Eh
Potential Energy	-1699.97970860	Eh
Kinetic Energy	847.98119471	Eh
Virial Ratio	2.00473751
Dispersion correction	-0.020172818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.12327	-3.03278	0.09049
y	7.14044	-7.32754	-0.18710
z	-3.26406	2.42707	-0.83699
μ [Debye]			2.19207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99851389	Eh
Final Single Point Energy	-852.01868671
CPCM Dielectric	-0.02438608	Eh
Nuclear Repulsion	1542.96167694	Eh
Dispersion correction	-0.020172818	Eh

Report data

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