Empenthrin-EZ_CONF5_water

Title:	Empenthrin-EZ_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413086
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_CONF5_water
O	-1.065791	-1.142152	-0.431431
O	-0.265244	-0.304730	1.482376
C	1.598610	1.170142	-0.634881
C	2.370997	0.148887	0.146159
C	1.066845	-0.249603	-0.510318
C	0.935552	2.298371	0.115353
C	2.070546	1.574014	-2.009863
C	3.627110	-0.446350	-0.354538
C	-0.119513	-0.547412	0.307168
C	4.787482	-0.527944	0.304826
C	5.023503	-0.004903	1.688100
C	5.985188	-1.167400	-0.331111
C	-2.297239	-1.455882	0.216956
C	-3.185098	-0.245192	0.458273
C	-2.977602	-2.418575	-0.645086
C	-4.156455	-0.462095	1.575117
C	-3.076284	0.846527	-0.296582
C	-3.867490	2.110483	-0.185948
C	-3.563210	-3.203430	-1.339834
C	-2.974794	3.309656	0.120471
H	2.306879	0.279333	1.221256
H	1.144130	-0.838739	-1.417583
H	0.017597	2.613539	-0.385003
H	0.690085	2.046382	1.144882
H	1.605453	3.159721	0.144087
H	2.840335	2.344896	-1.936889
H	2.485191	0.742767	-2.578139
H	1.243321	1.987829	-2.589166
H	3.591072	-0.856075	-1.359911
H	5.800969	0.763543	1.674200
H	4.140697	0.429870	2.152238
H	5.390353	-0.798669	2.343341
H	6.343901	-2.008996	0.266993
H	5.773374	-1.533590	-1.335480
H	6.816970	-0.461175	-0.397453
H	-2.092434	-1.940948	1.178313
H	-4.860113	0.358119	1.691432
H	-4.738096	-1.373699	1.417795
H	-3.626865	-0.589131	2.522502
H	-2.322720	0.862671	-1.080088
H	-4.649683	2.033272	0.569246
H	-4.376355	2.285899	-1.138673
H	-4.087359	-3.891987	-1.964488
H	-2.471591	3.191918	1.080863
H	-2.206037	3.437272	-0.643389
H	-3.558049	4.230194	0.158410

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	1.339659
O1	C13	1.426638
O2	C9	1.208820
C3	C4	1.499856
C3	C6	1.508442
C3	C7	1.508778
C3	C5	1.521173
C4	H21	1.084878
C4	C8	1.477438
C4	C5	1.513463
C5	H22	1.084520
C5	C9	1.471196
C6	H24	1.087972
C6	H25	1.091566
C6	H23	1.091938
C7	H26	1.091861
C7	H27	1.088963
C7	H28	1.091392
C8	C10	1.337117
C8	H29	1.086254
C10	C11	1.497573
C10	C12	1.499273
C11	H32	1.092696
C11	H31	1.088025
C11	H30	1.093232
C12	H33	1.093017
C12	H35	1.093168
C12	H34	1.089824
C13	C14	1.520624
C13	C15	1.460407
C13	H36	1.096103
C14	C17	1.331727
C14	C16	1.495969
C15	C19	1.200670
C16	H39	1.092768
C16	H38	1.092739
C16	H37	1.086929
C17	C18	1.495270
C17	H40	1.087199
C18	H41	1.090002
C18	C20	1.526045
C18	H42	1.094257
C19	H43	1.067256
C20	H46	1.090420
C20	H44	1.090609
C20	H45	1.091217

Solvation input


CPCM Dielectric	-0.02641081Eh
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	-851.99889336	Eh
Nuclear Repulsion	1554.36086843	Eh
Electronic Energy	-2406.35976179	Eh
One Electron Energy	-4242.34355400	Eh
Two Electron Energy	1835.98379222	Eh
Potential Energy	-1699.97593038	Eh
Kinetic Energy	847.97703702	Eh
Virial Ratio	2.00474288
Dispersion correction	-0.020979470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.04501	-9.88356	0.16146
y	15.23702	-14.88902	0.34799
z	0.61699	-1.33604	-0.71905
μ [Debye]			2.07153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99889336	Eh
Final Single Point Energy	-852.01987283
CPCM Dielectric	-0.02641081	Eh
Nuclear Repulsion	1554.36086843	Eh
Dispersion correction	-0.020979470	Eh

Report data

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