Empenthrin-EZ_CONF22_water

Title:	Empenthrin-EZ_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459230
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_CONF22_water
O	-0.863116	-1.061113	-0.346269
O	-0.174680	-0.031944	1.516923
C	1.589490	1.554495	-0.561548
C	2.425810	0.563960	0.171061
C	1.132881	0.102911	-0.485900
C	0.874217	2.625607	0.224544
C	2.007934	2.017316	-1.936039
C	3.729154	0.069681	-0.331152
C	-0.001465	-0.306660	0.351377
C	4.419032	-0.935393	0.215777
C	3.938819	-1.720810	1.398326
C	5.753916	-1.347315	-0.323545
C	-2.062416	-1.450513	0.322541
C	-3.060227	-0.311603	0.473472
C	-2.641286	-2.535887	-0.463665
C	-3.977545	-0.497429	1.639843
C	-3.071064	0.699145	-0.393840
C	-3.964985	1.897701	-0.388955
C	-3.153190	-3.426958	-1.084934
C	-3.167690	3.188618	-0.222980
H	2.349156	0.635693	1.252056
H	1.233683	-0.450669	-1.412133
H	-0.076685	2.888419	-0.243506
H	0.677755	2.343109	1.256313
H	1.488954	3.527423	0.248104
H	2.744618	2.819881	-1.863455
H	2.440019	1.220030	-2.539863
H	1.146791	2.409014	-2.480049
H	4.154676	0.576555	-1.191834
H	2.889623	-1.546395	1.634588
H	4.068022	-2.791958	1.225512
H	4.526790	-1.479816	2.288605
H	5.733951	-2.385649	-0.664500
H	6.071786	-0.723348	-1.158638
H	6.523530	-1.293196	0.450910
H	-1.819289	-1.842658	1.316493
H	-3.413527	-0.473338	2.575601
H	-4.753177	0.262480	1.695212
H	-4.473208	-1.470532	1.598092
H	-2.339750	0.698280	-1.198407
H	-4.725786	1.833208	0.389158
H	-4.501248	1.935884	-1.342025
H	-3.614201	-4.210127	-1.645186
H	-2.414236	3.292064	-1.005660
H	-3.820619	4.060351	-0.276176
H	-2.653900	3.214385	0.738658

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	1.341026
O1	C13	1.427326
O2	C9	1.209946
C3	C5	1.523585
C3	C6	1.508919
C3	C4	1.489062
C3	C7	1.509478
C4	C5	1.521785
C4	H21	1.086081
C4	C8	1.481633
C5	H22	1.083752
C5	C9	1.468170
C6	H24	1.087635
C6	H25	1.091663
C6	H23	1.091950
C7	H27	1.089480
C7	H28	1.091303
C7	H26	1.091825
C8	C10	1.336128
C8	H29	1.085709
C10	C11	1.498635
C10	C12	1.497486
C11	H31	1.092665
C11	H30	1.089519
C11	H32	1.093794
C12	H33	1.093063
C12	H34	1.089842
C12	H35	1.093167
C13	C15	1.459879
C13	C14	1.521684
C13	H36	1.095823
C14	C16	1.495468
C14	C17	1.331901
C15	C19	1.200845
C16	H37	1.092859
C16	H39	1.092865
C16	H38	1.087259
C17	H40	1.087267
C17	C18	1.495211
C18	H42	1.094248
C18	C20	1.526333
C18	H41	1.090155
C19	H43	1.067599
C20	H45	1.090442
C20	H46	1.090592
C20	H44	1.091321

Solvation input


CPCM Dielectric	-0.02503558Eh
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	-851.99738797	Eh
Nuclear Repulsion	1566.53610823	Eh
Electronic Energy	-2418.53349620	Eh
One Electron Energy	-4266.75475195	Eh
Two Electron Energy	1848.22125575	Eh
Potential Energy	-1699.97165847	Eh
Kinetic Energy	847.97427050	Eh
Virial Ratio	2.00474439
Dispersion correction	-0.021308532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.95353	-6.84090	0.11263
y	12.41218	-12.28139	0.13080
z	-0.45648	-0.25770	-0.71418
μ [Debye]			1.86756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99738797	Eh
Final Single Point Energy	-852.0186965
CPCM Dielectric	-0.02503558	Eh
Nuclear Repulsion	1566.53610823	Eh
Dispersion correction	-0.021308532	Eh

Report data

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