Empenthrin-EZ_CONF2_octanol

Title:	Empenthrin-EZ_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413220
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_CONF2_octanol
O	-1.025451	-1.075761	-0.440701
O	-0.248065	-0.182168	1.455426
C	1.631265	1.302313	-0.620673
C	2.391086	0.241967	0.117877
C	1.072383	-0.109389	-0.543604
C	1.000488	2.416273	0.178336
C	2.091058	1.748361	-1.987523
C	3.630621	-0.370832	-0.397452
C	-0.100394	-0.435085	0.284670
C	4.728992	-0.664454	0.306960
C	4.906147	-0.402990	1.771703
C	5.907584	-1.317640	-0.351323
C	-2.235953	-1.432351	0.224093
C	-3.168997	-0.254002	0.459398
C	-2.882403	-2.437398	-0.615421
C	-4.067310	-0.455695	1.637958
C	-3.147975	0.801715	-0.351922
C	-3.983635	2.038285	-0.257886
C	-3.448962	-3.256506	-1.285623
C	-3.135790	3.269894	0.049212
H	2.324921	0.333068	1.196640
H	1.133228	-0.668302	-1.471042
H	0.765407	2.133307	1.202220
H	1.686621	3.264389	0.226522
H	0.080074	2.766626	-0.294374
H	1.263352	2.201841	-2.536535
H	2.879784	2.498853	-1.901619
H	2.476208	0.932144	-2.597474
H	3.633144	-0.621058	-1.454496
H	5.005753	-1.343339	2.320675
H	5.828302	0.155301	1.951291
H	4.090516	0.157777	2.223627
H	6.152984	-2.265103	0.136590
H	5.732724	-1.520851	-1.407910
H	6.800266	-0.691342	-0.271542
H	-2.000552	-1.894713	1.189737
H	-4.607961	-1.402866	1.563223
H	-3.481575	-0.501151	2.559791
H	-4.807132	0.333302	1.751037
H	-2.434255	0.809085	-1.172195
H	-4.769896	1.939735	0.491078
H	-4.490199	2.188969	-1.216186
H	-3.945201	-3.979230	-1.894229
H	-3.749822	4.171335	0.072474
H	-2.642318	3.176896	1.017560
H	-2.361731	3.419290	-0.705839

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	1.338790
O1	C13	1.426332
O2	C9	1.206832
C3	C4	1.499039
C3	C7	1.509519
C3	C6	1.509040
C3	C5	1.520260
C4	H21	1.084623
C4	C8	1.475647
C4	C5	1.516570
C5	H22	1.084540
C5	C9	1.472251
C6	H23	1.087967
C6	H24	1.091971
C6	H25	1.092412
C7	H27	1.092111
C7	H28	1.089308
C7	H26	1.091859
C8	H29	1.086260
C8	C10	1.337471
C10	C12	1.499689
C10	C11	1.498406
C11	H31	1.092845
C11	H30	1.093411
C11	H32	1.088094
C12	H35	1.093387
C12	H33	1.093602
C12	H34	1.090067
C13	C15	1.460411
C13	C14	1.521330
C13	H36	1.096203
C14	C16	1.495543
C14	C17	1.331623
C15	C19	1.200457
C16	H38	1.093128
C16	H37	1.093170
C16	H39	1.087492
C17	C18	1.495418
C17	H40	1.087335
C18	H41	1.090351
C18	C20	1.526437
C18	H42	1.094373
C19	H43	1.067232
C20	H44	1.090950
C20	H45	1.090808
C20	H46	1.091599

Solvation input


CPCM Dielectric	-0.02194042Eh
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	-852.01134302	Eh
Nuclear Repulsion	1552.27741633	Eh
Electronic Energy	-2404.28875935	Eh
One Electron Energy	-4238.08458336	Eh
Two Electron Energy	1833.79582401	Eh
Potential Energy	-1699.97817012	Eh
Kinetic Energy	847.96682709	Eh
Virial Ratio	2.00476966
Dispersion correction	-0.020687277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.48640	-9.33653	0.14987
y	14.27396	-14.02322	0.25073
z	0.87729	-1.48459	-0.60730
μ [Debye]			1.71291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01134302	Eh
Final Single Point Energy	-852.0320303
CPCM Dielectric	-0.02194042	Eh
Nuclear Repulsion	1552.27741633	Eh
Dispersion correction	-0.020687277	Eh

Report data

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