Empenthrin-EZ_CONF250_octanol

Title:	Empenthrin-EZ_CONF250_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413209
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_CONF250_octanol
O	-0.761944	-0.115946	-0.166549
O	0.230488	-0.144850	1.845349
C	2.285594	1.704480	0.303853
C	2.847415	0.341215	0.513690
C	1.466453	0.486359	-0.104628
C	1.888432	2.522606	1.507827
C	2.788266	2.547053	-0.843893
C	3.974421	-0.201024	-0.285628
C	0.282938	0.048598	0.654522
C	4.288547	-1.496471	-0.373067
C	3.507687	-2.580608	0.304178
C	5.474976	-1.960293	-1.161067
C	-2.014665	-0.591784	0.360768
C	-3.074446	0.432269	0.022260
C	-2.230173	-1.929986	-0.177236
C	-2.816937	1.770052	0.650134
C	-4.117661	0.126677	-0.748786
C	-5.252924	1.013936	-1.143938
C	-2.386863	-3.045142	-0.593064
C	-6.596552	0.443929	-0.698478
H	2.815193	0.002709	1.545937
H	1.396940	0.326719	-1.174681
H	1.040407	3.172336	1.280937
H	1.626181	1.915505	2.371568
H	2.721280	3.163726	1.804071
H	3.697858	3.081823	-0.562132
H	3.009695	1.959586	-1.734933
H	2.041812	3.293271	-1.122814
H	4.599976	0.516199	-0.809190
H	2.569223	-2.232827	0.733880
H	3.275283	-3.384866	-0.397994
H	4.093392	-3.035095	1.108025
H	5.172173	-2.637978	-1.963866
H	6.022980	-1.131074	-1.608653
H	6.170440	-2.521387	-0.530903
H	-1.944091	-0.669248	1.450396
H	-2.485629	1.659543	1.685174
H	-2.031591	2.318155	0.124383
H	-3.701750	2.403165	0.657234
H	-4.185349	-0.884139	-1.142471
H	-5.253725	1.105426	-2.234874
H	-5.132718	2.025597	-0.755042
H	-2.521002	-4.030516	-0.980692
H	-6.657586	0.376738	0.388587
H	-7.419994	1.072429	-1.040213
H	-6.757933	-0.557498	-1.101472

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	1.339033
O1	C13	1.440068
O2	C9	1.207577
C3	C4	1.489351
C3	C5	1.523702
C3	C6	1.508848
C3	C7	1.509943
C4	C5	1.520013
C4	H21	1.086811
C4	C8	1.484276
C5	H22	1.084127
C5	C9	1.472634
C6	H24	1.087840
C6	H25	1.091985
C6	H23	1.092142
C7	H27	1.090000
C7	H28	1.091710
C7	H26	1.092120
C8	C10	1.335853
C8	H29	1.086207
C10	C11	1.497917
C10	C12	1.497895
C11	H32	1.093517
C11	H30	1.089179
C11	H31	1.092652
C12	H34	1.090067
C12	H35	1.093436
C12	H33	1.093359
C13	C15	1.458313
C13	H36	1.094655
C13	C14	1.512087
C14	C16	1.500067
C14	C17	1.332740
C15	C19	1.200432
C16	H37	1.092376
C16	H39	1.088015
C16	H38	1.092520
C17	H40	1.086885
C17	C18	1.494053
C18	H41	1.094766
C18	H42	1.090480
C18	C20	1.526001
C19	H43	1.067338
C20	H44	1.090848
C20	H45	1.090803
C20	H46	1.091469

Solvation input


CPCM Dielectric	-0.01987606Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-852.01053506	Eh
Nuclear Repulsion	1531.14825951	Eh
Electronic Energy	-2383.15879457	Eh
One Electron Energy	-4195.77650949	Eh
Two Electron Energy	1812.61771492	Eh
Potential Energy	-1699.97313449	Eh
Kinetic Energy	847.96259943	Eh
Virial Ratio	2.00477372
Dispersion correction	-0.019994092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.24661	-2.30204	-0.05543
y	6.96185	-6.58721	0.37464
z	-3.83017	2.92657	-0.90360
μ [Debye]			2.49034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01053506	Eh
Final Single Point Energy	-852.03052915
CPCM Dielectric	-0.01987606	Eh
Nuclear Repulsion	1531.14825951	Eh
Dispersion correction	-0.019994092	Eh

Report data

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