Empenthrin-EZ_CONF75_octanol

Title:	Empenthrin-EZ_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419984
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_CONF75_octanol
O	-0.918477	-0.902234	-0.373798
O	-0.181104	0.389554	1.299328
C	1.980769	1.227895	-0.810314
C	2.570641	0.176927	0.079571
C	1.226509	-0.071150	-0.583782
C	1.513407	2.515984	-0.177632
C	2.530812	1.427642	-2.202410
C	3.722297	-0.657462	-0.317289
C	0.000497	-0.141047	0.230354
C	4.793598	-0.940443	0.431326
C	5.013366	-0.441962	1.828065
C	5.881944	-1.829527	-0.092247
C	-2.209538	-1.033140	0.249392
C	-3.106566	0.114493	-0.156621
C	-2.728189	-2.326622	-0.186890
C	-3.416984	0.214677	-1.618371
C	-3.544753	0.939638	0.796174
C	-4.446111	2.120966	0.643454
C	-3.186896	-3.378867	-0.538592
C	-5.796155	1.891798	1.319133
H	2.499775	0.410333	1.136684
H	1.238250	-0.751044	-1.428658
H	1.231513	2.407204	0.867052
H	2.319323	3.251676	-0.219881
H	0.660509	2.935272	-0.715793
H	3.422296	2.057751	-2.175525
H	2.800168	0.493898	-2.694461
H	1.792854	1.927419	-2.833241
H	3.677540	-1.087708	-1.313672
H	4.865968	-1.246135	2.554892
H	6.043135	-0.098771	1.954528
H	4.358716	0.380831	2.110210
H	6.033890	-2.691971	0.562706
H	5.665922	-2.203317	-1.093288
H	6.837969	-1.300235	-0.129193
H	-2.099885	-1.054322	1.337380
H	-4.021543	-0.632478	-1.951457
H	-3.964596	1.120941	-1.866578
H	-2.507372	0.208375	-2.222073
H	-3.240076	0.733389	1.819611
H	-4.600980	2.377159	-0.404948
H	-3.963036	2.987422	1.104951
H	-3.568727	-4.324650	-0.853111
H	-6.422764	2.781767	1.247191
H	-6.335789	1.066041	0.853419
H	-5.678724	1.655954	2.378205

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	1.439563
O1	C9	1.337505
O2	C9	1.207154
C3	C5	1.519126
C3	C4	1.498125
C3	C7	1.510092
C3	C6	1.509267
C4	C5	1.519299
C4	H21	1.084891
C4	C8	1.476487
C5	H22	1.084532
C5	C9	1.473366
C6	H24	1.092029
C6	H23	1.087503
C6	H25	1.092179
C7	H26	1.092018
C7	H27	1.089286
C7	H28	1.091928
C8	H29	1.086229
C8	C10	1.337232
C10	C12	1.499699
C10	C11	1.499220
C11	H31	1.092793
C11	H30	1.093937
C11	H32	1.088651
C12	H33	1.093554
C12	H35	1.093389
C12	H34	1.090169
C13	H36	1.093705
C13	C14	1.512140
C13	C15	1.460286
C14	C16	1.497701
C14	C17	1.334425
C15	C19	1.200552
C16	H39	1.091737
C16	H37	1.092753
C16	H38	1.087566
C17	C18	1.493755
C17	H40	1.087562
C18	H41	1.090305
C18	H42	1.094115
C18	C20	1.526984
C19	H43	1.067344
C20	H45	1.090857
C20	H46	1.091351
C20	H44	1.090807

Solvation input


CPCM Dielectric	-0.02125171Eh
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	-852.01263033	Eh
Nuclear Repulsion	1525.15323431	Eh
Electronic Energy	-2377.16586464	Eh
One Electron Energy	-4183.92834811	Eh
Two Electron Energy	1806.76248347	Eh
Potential Energy	-1699.97589156	Eh
Kinetic Energy	847.96326123	Eh
Virial Ratio	2.00477541
Dispersion correction	-0.019448080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.67258	-6.53745	0.13513
y	10.60231	-10.47944	0.12287
z	-1.79693	1.05428	-0.74264
μ [Debye]			1.94390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01263033	Eh
Final Single Point Energy	-852.03207841
CPCM Dielectric	-0.02125171	Eh
Nuclear Repulsion	1525.15323431	Eh
Dispersion correction	-0.019448080	Eh

Report data

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