Empenthrin-EZ_CONF79_octanol

Title:	Empenthrin-EZ_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413166
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_CONF79_octanol
O	-0.962480	-0.991244	-0.384139
O	-0.214633	0.277562	1.302066
C	1.922467	1.146751	-0.823626
C	2.525471	0.107216	0.071115
C	1.186348	-0.162619	-0.590007
C	1.443179	2.433477	-0.198867
C	2.477957	1.341562	-2.214104
C	3.700598	-0.697087	-0.319366
C	-0.037215	-0.243490	0.227372
C	4.802705	-0.843589	0.421838
C	4.971240	-0.192758	1.769809
C	5.950953	-1.680502	-0.052518
C	-2.250483	-1.124147	0.246087
C	-3.156374	0.003999	-0.173021
C	-2.768822	-2.424278	-0.170163
C	-3.525004	0.092627	-1.625689
C	-3.597425	0.861808	0.746791
C	-4.509601	2.019456	0.468721
C	-3.230340	-3.478857	-0.511772
C	-5.058602	2.657034	1.736135
H	2.456940	0.345219	1.128265
H	1.204694	-0.845189	-1.432692
H	2.257478	3.161420	-0.201824
H	0.616947	2.864915	-0.768270
H	1.117065	2.318764	0.832319
H	2.767936	0.406800	-2.692333
H	1.736434	1.821081	-2.856236
H	3.358475	1.987105	-2.187900
H	3.653002	-1.199742	-1.280800
H	5.971656	-0.361797	2.168114
H	4.818460	0.887088	1.728977
H	4.264713	-0.587299	2.503809
H	6.864192	-1.084206	-0.131938
H	6.170676	-2.484659	0.655189
H	5.759323	-2.132511	-1.026014
H	-2.137146	-1.127607	1.333652
H	-3.494555	1.122464	-1.983535
H	-2.856378	-0.489820	-2.259416
H	-4.537397	-0.278302	-1.804203
H	-3.279960	0.725578	1.777620
H	-5.337753	1.696464	-0.169095
H	-3.971239	2.775057	-0.114286
H	-3.626525	-4.422529	-0.814197
H	-5.633316	1.941358	2.326231
H	-4.255491	3.037877	2.369410
H	-5.716746	3.494002	1.501129

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	1.440069
O1	C9	1.337609
O2	C9	1.207452
C3	C5	1.520164
C3	C7	1.509950
C3	C4	1.498268
C3	C6	1.508544
C4	C5	1.517611
C4	H21	1.085775
C4	C8	1.476585
C5	H22	1.084600
C5	C9	1.473688
C6	H25	1.087591
C6	H23	1.092242
C6	H24	1.092254
C7	H28	1.092119
C7	H26	1.089298
C7	H27	1.091846
C8	H29	1.085948
C8	C10	1.336221
C10	C12	1.497969
C10	C11	1.506324
C11	H30	1.089979
C11	H32	1.092520
C11	H31	1.091364
C12	H34	1.093525
C12	H33	1.093564
C12	H35	1.090288
C13	H36	1.093460
C13	C14	1.506321
C13	C15	1.460233
C14	C16	1.501329
C14	C17	1.332823
C15	C19	1.200763
C16	H38	1.089915
C16	H39	1.092884
C16	H37	1.090663
C17	H40	1.087176
C17	C18	1.499846
C18	H42	1.095748
C18	H41	1.094061
C18	C20	1.521265
C19	H43	1.067211
C20	H45	1.091360
C20	H46	1.090365
C20	H44	1.091193

Solvation input


CPCM Dielectric	-0.02077499Eh
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	-852.01025189	Eh
Nuclear Repulsion	1526.07727533	Eh
Electronic Energy	-2378.08752723	Eh
One Electron Energy	-4185.78780239	Eh
Two Electron Energy	1807.70027517	Eh
Potential Energy	-1699.97050172	Eh
Kinetic Energy	847.96024982	Eh
Virial Ratio	2.00477617
Dispersion correction	-0.019479533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.68643	-7.56534	0.12109
y	12.71667	-12.52487	0.19181
z	-1.42000	0.61631	-0.80369
μ [Debye]			2.12262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01025189	Eh
Final Single Point Energy	-852.02973143
CPCM Dielectric	-0.02077499	Eh
Nuclear Repulsion	1526.07727533	Eh
Dispersion correction	-0.019479533	Eh

Report data

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