Empenthrin-EZ_CONF195_water

Title:	Empenthrin-EZ_CONF195_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419957
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_CONF195_water
O	-0.905142	0.060248	0.334121
O	0.305276	-0.627629	2.083863
C	2.247983	1.609310	0.871160
C	2.784047	0.234022	0.672101
C	1.356386	0.530871	0.266935
C	2.003814	2.101885	2.275054
C	2.658532	2.703933	-0.083483
C	3.800816	-0.078172	-0.365436
C	0.241222	-0.072294	1.011284
C	3.841576	-1.203221	-1.083589
C	2.839924	-2.307651	-0.948521
C	4.916625	-1.442487	-2.098720
C	-2.086225	-0.508478	0.888478
C	-3.313120	0.117297	0.254247
C	-2.070401	-1.957730	0.677138
C	-4.579548	-0.299795	0.937325
C	-3.222387	0.948727	-0.782999
C	-4.344614	1.633130	-1.496265
C	-2.080342	-3.142639	0.481069
C	-4.498495	1.106034	-2.920670
H	2.864565	-0.349577	1.586565
H	1.169592	0.646128	-0.794843
H	1.758920	1.303680	2.972961
H	2.902273	2.596089	2.649630
H	1.193677	2.833294	2.298240
H	3.600915	3.155649	0.232527
H	2.787327	2.343213	-1.103941
H	1.905709	3.493795	-0.104835
H	4.579654	0.663558	-0.520881
H	3.339597	-3.245895	-0.694372
H	2.083307	-2.118415	-0.189315
H	2.328089	-2.482045	-1.898581
H	4.486763	-1.601517	-3.090971
H	5.615126	-0.608486	-2.162098
H	5.486303	-2.344677	-1.862181
H	-2.124899	-0.313043	1.966305
H	-4.536440	-0.074264	2.005482
H	-5.457740	0.193814	0.529460
H	-4.740979	-1.376668	0.850521
H	-2.243396	1.162749	-1.198354
H	-4.126715	2.704145	-1.537875
H	-5.290141	1.533045	-0.963213
H	-2.077766	-4.195632	0.306099
H	-4.771009	0.050044	-2.921765
H	-5.274754	1.652170	-3.457827
H	-3.570318	1.209683	-3.484933

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	1.423277
O1	C9	1.338009
O2	C9	1.209515
C3	C4	1.489431
C3	C5	1.524160
C3	C6	1.507703
C3	C7	1.509335
C4	C5	1.513438
C4	H21	1.087803
C4	C8	1.485856
C5	H22	1.084227
C5	C9	1.470188
C6	H25	1.091704
C6	H23	1.088200
C6	H24	1.091684
C7	H27	1.089973
C7	H28	1.091366
C7	H26	1.091785
C8	C10	1.335343
C8	H29	1.086699
C10	C11	1.497102
C10	C12	1.497822
C11	H31	1.088427
C11	H30	1.092962
C11	H32	1.093162
C12	H34	1.089715
C12	H35	1.092900
C12	H33	1.092993
C13	H36	1.096085
C13	C15	1.464666
C13	C14	1.516283
C14	C17	1.332437
C14	C16	1.498133
C15	C19	1.201063
C16	H37	1.092558
C16	H39	1.092360
C16	H38	1.086842
C17	H40	1.084780
C17	C18	1.495510
C18	H41	1.093748
C18	C20	1.526578
C18	H42	1.090038
C19	H43	1.067434
C20	H45	1.090587
C20	H46	1.091168
C20	H44	1.090587

Solvation input


CPCM Dielectric	-0.02507056Eh
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	-851.99684097	Eh
Nuclear Repulsion	1545.59320231	Eh
Electronic Energy	-2397.59004327	Eh
One Electron Energy	-4224.82276089	Eh
Two Electron Energy	1827.23271762	Eh
Potential Energy	-1699.97965261	Eh
Kinetic Energy	847.98281165	Eh
Virial Ratio	2.00473362
Dispersion correction	-0.020016421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.91691	-2.15152	-0.23461
y	6.62437	-5.99729	0.62708
z	-10.84639	9.80508	-1.04131
μ [Debye]			3.14671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99684097	Eh
Final Single Point Energy	-852.01685739
CPCM Dielectric	-0.02507056	Eh
Nuclear Repulsion	1545.59320231	Eh
Dispersion correction	-0.020016421	Eh

Report data

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