Empenthrin-EZ_CONF123_water

Title:	Empenthrin-EZ_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459209
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_CONF123_water
O	-0.824742	-1.058386	-0.250559
O	-0.180551	0.317683	1.395615
C	1.684512	1.445333	-0.860470
C	2.474502	0.589889	0.066476
C	1.194017	0.037370	-0.541533
C	0.966670	2.652614	-0.307992
C	2.165618	1.645680	-2.277281
C	3.786524	0.000426	-0.296786
C	0.022797	-0.190935	0.316399
C	4.384915	-0.986982	0.375359
C	3.778081	-1.654406	1.570506
C	5.733608	-1.498853	-0.025607
C	-2.095208	-1.278745	0.395102
C	-3.063259	-0.186674	0.002916
C	-2.543089	-2.595521	-0.046131
C	-3.455484	-0.146730	-1.442489
C	-3.478632	0.661633	0.945127
C	-4.381700	1.838773	0.767711
C	-2.946392	-3.672350	-0.391801
C	-3.598717	3.149619	0.816829
H	2.366677	0.853678	1.114988
H	1.310819	-0.676044	-1.349168
H	1.596908	3.535225	-0.432218
H	0.034604	2.838790	-0.845697
H	0.735771	2.569171	0.751271
H	1.335928	1.943803	-2.920397
H	2.915254	2.438500	-2.317941
H	2.606247	0.746273	-2.706097
H	4.298047	0.421627	-1.157199
H	4.350031	-1.425594	2.473919
H	2.743568	-1.363560	1.747867
H	3.805360	-2.740933	1.457805
H	6.136094	-0.966314	-0.886969
H	6.449089	-1.404315	0.795259
H	5.689890	-2.562356	-0.273988
H	-1.967140	-1.298360	1.480658
H	-2.584294	-0.238153	-2.093250
H	-4.124824	-0.972372	-1.694996
H	-3.961772	0.778574	-1.707648
H	-3.102124	0.521024	1.955029
H	-5.122562	1.836310	1.571400
H	-4.940402	1.778894	-0.166591
H	-3.287316	-4.636897	-0.696588
H	-4.266930	4.006965	0.731464
H	-3.048329	3.250233	1.753333
H	-2.876643	3.204122	0.000735

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	1.442054
O1	C9	1.338744
O2	C9	1.210269
C3	C5	1.524686
C3	C6	1.509323
C3	C4	1.488320
C3	C7	1.509621
C4	C5	1.521379
C4	H21	1.086549
C4	C8	1.483519
C5	H22	1.083917
C5	C9	1.469669
C6	H25	1.087343
C6	H23	1.091620
C6	H24	1.092033
C7	H28	1.089482
C7	H26	1.091266
C7	H27	1.091866
C8	C10	1.335974
C8	H29	1.085991
C10	C11	1.497357
C10	C12	1.497250
C11	H32	1.092697
C11	H31	1.089158
C11	H30	1.093452
C12	H35	1.092997
C12	H33	1.089742
C12	H34	1.093010
C13	H36	1.093260
C13	C14	1.511143
C13	C15	1.459172
C14	C16	1.498209
C14	C17	1.334137
C15	C19	1.200709
C16	H38	1.092456
C16	H37	1.091247
C16	H39	1.087577
C17	C18	1.494211
C17	H40	1.086937
C18	C20	1.527675
C18	H41	1.093068
C18	H42	1.090254
C19	H43	1.067462
C20	H45	1.090912
C20	H46	1.091041
C20	H44	1.090338

Solvation input


CPCM Dielectric	-0.02410266Eh
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	-851.99820601	Eh
Nuclear Repulsion	1559.15212622	Eh
Electronic Energy	-2411.15033223	Eh
One Electron Energy	-4252.10072667	Eh
Two Electron Energy	1840.95039443	Eh
Potential Energy	-1699.97878136	Eh
Kinetic Energy	847.98057535	Eh
Virial Ratio	2.00473788
Dispersion correction	-0.020917323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.76171	-6.69576	0.06596
y	11.80015	-11.76001	0.04013
z	-3.51298	2.65691	-0.85607
μ [Debye]			2.18480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99820601	Eh
Final Single Point Energy	-852.01912333
CPCM Dielectric	-0.02410266	Eh
Nuclear Repulsion	1559.15212622	Eh
Dispersion correction	-0.020917323	Eh

Report data

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