Empenthrin-EZ_CONF98_water

Title:	Empenthrin-EZ_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419879
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_CONF98_water
O	-1.017645	-1.096563	-0.375043
O	-0.293939	0.152980	1.336714
C	1.919953	0.920251	-0.761825
C	2.478476	-0.056665	0.226229
C	1.179482	-0.379106	-0.473613
C	1.394962	2.240090	-0.255644
C	2.551872	1.017120	-2.128330
C	3.680956	-0.873298	-0.068810
C	-0.087145	-0.389940	0.275945
C	4.903739	-0.637204	0.414900
C	5.232556	0.506246	1.324982
C	6.061851	-1.519893	0.062434
C	-2.345962	-1.142257	0.184233
C	-3.119941	0.096052	-0.188477
C	-2.963768	-2.347360	-0.360841
C	-3.388614	0.318455	-1.649877
C	-3.527421	0.918717	0.777694
C	-4.310880	2.178159	0.577420
C	-3.506904	-3.326047	-0.795186
C	-5.212602	2.494358	1.763314
H	2.364203	0.250639	1.261633
H	1.234485	-1.113290	-1.270215
H	1.070872	2.204486	0.781915
H	2.185353	2.990406	-0.320916
H	0.558279	2.593610	-0.861470
H	1.854089	1.458517	-2.842195
H	3.437261	1.655130	-2.093264
H	2.857389	0.047494	-2.519986
H	3.546556	-1.717651	-0.738815
H	6.019960	1.125550	0.887962
H	4.382385	1.153149	1.533914
H	5.623024	0.143941	2.279352
H	6.850768	-0.949315	-0.434283
H	6.513177	-1.952098	0.959231
H	5.770356	-2.337845	-0.596050
H	-2.291015	-1.239345	1.271920
H	-3.267921	1.365420	-1.926119
H	-2.715275	-0.260643	-2.281448
H	-4.406518	0.027761	-1.919158
H	-3.273366	0.673448	1.806097
H	-4.906636	2.116954	-0.335482
H	-3.614838	3.010803	0.426862
H	-3.986687	-4.198142	-1.180538
H	-5.765798	3.418670	1.597445
H	-5.939527	1.699376	1.934828
H	-4.632881	2.616484	2.679436

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	1.337510
O1	C13	1.441979
O2	C9	1.209445
C3	C6	1.507916
C3	C7	1.508655
C3	C5	1.523054
C3	C4	1.497519
C4	C8	1.483205
C4	C5	1.510342
C4	H21	1.086073
C5	H22	1.084724
C5	C9	1.471835
C6	H23	1.087580
C6	H24	1.091766
C6	H25	1.091806
C7	H27	1.091879
C7	H26	1.091483
C7	H28	1.089454
C8	C10	1.336007
C8	H29	1.086233
C10	C12	1.498197
C10	C11	1.497948
C11	H32	1.092956
C11	H30	1.092945
C11	H31	1.088543
C12	H33	1.093013
C12	H34	1.093042
C12	H35	1.089778
C13	C15	1.459816
C13	H36	1.093393
C13	C14	1.507105
C14	C16	1.502444
C14	C17	1.332781
C15	C19	1.200617
C16	H37	1.089501
C16	H38	1.089781
C16	H39	1.092311
C17	H40	1.087342
C17	C18	1.496700
C18	H42	1.095645
C18	H41	1.091816
C18	C20	1.522967
C19	H43	1.067351
C20	H46	1.090995
C20	H44	1.089904
C20	H45	1.090795

Solvation input


CPCM Dielectric	-0.02488890Eh
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	-851.99810895	Eh
Nuclear Repulsion	1530.37276279	Eh
Electronic Energy	-2382.37087174	Eh
One Electron Energy	-4194.50445223	Eh
Two Electron Energy	1812.13358049	Eh
Potential Energy	-1699.98174159	Eh
Kinetic Energy	847.98363264	Eh
Virial Ratio	2.00473414
Dispersion correction	-0.020064288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.87569	-8.61047	0.26522
y	13.85401	-13.54713	0.30688
z	-1.81700	0.90908	-0.90792
μ [Debye]			2.52756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99810895	Eh
Final Single Point Energy	-852.01817324
CPCM Dielectric	-0.0248889	Eh
Nuclear Repulsion	1530.37276279	Eh
Dispersion correction	-0.020064288	Eh

Report data

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