Empenthrin-EZ_CONF85_water

Title:	Empenthrin-EZ_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419887
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_CONF85_water
O	-0.967586	-1.045223	-0.325119
O	-0.166490	0.287052	1.286618
C	1.885148	0.955453	-1.019924
C	2.536005	0.117698	0.039560
C	1.221759	-0.334606	-0.560586
C	1.311740	2.293952	-0.624951
C	2.438731	0.943934	-2.423618
C	3.753129	-0.678108	-0.219694
C	-0.008922	-0.309288	0.246537
C	4.884146	-0.655728	0.492949
C	5.122082	0.202961	1.697290
C	6.046296	-1.522349	0.110626
C	-2.269802	-1.059940	0.294390
C	-3.057315	0.169642	-0.098095
C	-2.905852	-2.292372	-0.160623
C	-3.370007	0.311330	-1.555710
C	-3.393935	1.030685	0.863780
C	-4.155415	2.308577	0.733112
C	-3.454778	-3.297956	-0.519610
C	-5.298897	2.387668	1.738775
H	2.447983	0.530574	1.038854
H	1.272120	-1.146504	-1.277887
H	2.055098	3.072961	-0.803601
H	0.431696	2.537872	-1.223415
H	1.033053	2.350247	0.424962
H	3.290778	1.622175	-2.502076
H	2.768969	-0.043683	-2.742196
H	1.681643	1.282475	-3.133105
H	3.713868	-1.341542	-1.078940
H	5.960773	0.880868	1.519094
H	4.265708	0.809804	1.984829
H	5.402045	-0.409670	2.557794
H	6.933485	-0.918237	-0.096126
H	6.317310	-2.196374	0.927437
H	5.837329	-2.127883	-0.770933
H	-2.164125	-1.103915	1.381827
H	-3.891468	1.238725	-1.779238
H	-2.461532	0.296304	-2.160892
H	-3.996481	-0.511239	-1.908161
H	-3.084281	0.794480	1.879341
H	-4.540909	2.446471	-0.277341
H	-3.468741	3.141309	0.916685
H	-3.937592	-4.195642	-0.836798
H	-5.822348	3.340576	1.658539
H	-6.027131	1.592444	1.575724
H	-4.931818	2.297472	2.762347

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	1.336947
O1	C13	1.442142
O2	C9	1.209222
C3	C4	1.499318
C3	C6	1.508768
C3	C7	1.508954
C3	C5	1.521620
C4	H21	1.084805
C4	C8	1.477129
C4	C5	1.513934
C5	H22	1.084544
C5	C9	1.471959
C6	H25	1.087728
C6	H23	1.091491
C6	H24	1.091849
C7	H26	1.091856
C7	H28	1.091405
C7	H27	1.089007
C8	C10	1.336997
C8	H29	1.086273
C10	C12	1.499265
C10	C11	1.498131
C11	H30	1.093030
C11	H31	1.088262
C11	H32	1.092778
C12	H33	1.093070
C12	H34	1.093132
C12	H35	1.089718
C13	C15	1.459618
C13	H36	1.093444
C13	C14	1.511983
C14	C16	1.497496
C14	C17	1.334133
C15	C19	1.200579
C16	H37	1.087174
C16	H38	1.091695
C16	H39	1.092388
C17	C18	1.493296
C17	H40	1.087678
C18	H42	1.094835
C18	H41	1.090246
C18	C20	1.524849
C19	H43	1.067501
C20	H46	1.091138
C20	H44	1.090171
C20	H45	1.090546

Solvation input


CPCM Dielectric	-0.02542078Eh
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	-851.99990527	Eh
Nuclear Repulsion	1530.43149305	Eh
Electronic Energy	-2382.43139832	Eh
One Electron Energy	-4194.60133156	Eh
Two Electron Energy	1812.16993324	Eh
Potential Energy	-1699.98364330	Eh
Kinetic Energy	847.98373802	Eh
Virial Ratio	2.00473614
Dispersion correction	-0.019733911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.93403	-7.76639	0.16764
y	12.53956	-12.32353	0.21603
z	-1.98823	1.13020	-0.85802
μ [Debye]			2.28900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99990527	Eh
Final Single Point Energy	-852.01963918
CPCM Dielectric	-0.02542078	Eh
Nuclear Repulsion	1530.43149305	Eh
Dispersion correction	-0.019733911	Eh

Report data

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