cinmethylin_CONF89_octanol

Title:	cinmethylin_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375182
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
cinmethylin_CONF89_octanol
O	2.061992	0.048145	-0.830518
O	-0.836025	0.822205	-0.809902
C	2.458495	1.145751	-0.006932
C	1.058537	-0.504307	0.019942
C	0.110136	0.695971	0.232234
C	1.115358	1.865079	0.218512
C	2.839215	0.447099	1.312384
C	1.825618	-0.711279	1.339375
C	3.530173	1.984390	-0.689167
C	0.459475	-1.756582	-0.562377
C	3.929313	3.164644	0.191785
C	4.760004	1.176344	-1.090375
C	-2.179140	0.981203	-0.391543
C	-2.787466	-0.294757	0.129032
C	-3.151191	-1.330103	-0.745107
C	-2.946152	-0.470040	1.499813
C	-3.645703	-2.514490	-0.206875
C	-3.041488	-1.175763	-2.234232
C	-3.442841	-1.655578	2.024918
C	-3.788726	-2.684409	1.164272
H	-0.398233	0.605933	1.196601
H	0.894611	2.534612	-0.616736
H	1.093903	2.456649	1.133766
H	2.753009	1.113736	2.170350
H	3.864537	0.075428	1.291330
H	2.327267	-1.680590	1.333141
H	1.166147	-0.695489	2.208238
H	3.081062	2.388374	-1.604632
H	1.224259	-2.525350	-0.686905
H	-0.298750	-2.157864	0.111144
H	-0.007038	-1.585852	-1.531978
H	4.657084	3.796188	-0.320510
H	3.077113	3.796606	0.446452
H	4.389578	2.833532	1.125404
H	5.287815	0.776278	-0.222659
H	5.466506	1.810538	-1.628669
H	4.512470	0.340572	-1.745013
H	-2.726813	1.341960	-1.265092
H	-2.257062	1.763618	0.373350
H	-2.677803	0.338988	2.169971
H	-3.927306	-3.320882	-0.874161
H	-3.786293	-0.473066	-2.615990
H	-2.066066	-0.802051	-2.544214
H	-3.206917	-2.127115	-2.738890
H	-3.555791	-1.771675	3.095274
H	-4.174527	-3.617838	1.554522

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	C3	1.428372
O1	C4	1.426677
O2	C13	1.415720
O2	C5	1.413224
C3	C9	1.522253
C3	C6	1.540219
C3	C7	1.540668
C4	C8	1.540180
C4	C5	1.544409
C4	C10	1.505378
C5	H21	1.093869
C5	C6	1.541906
C6	H22	1.092997
C6	H23	1.090002
C7	H25	1.090811
C7	H24	1.089928
C7	C8	1.539463
C8	H26	1.091446
C8	H27	1.090905
C9	C11	1.525906
C9	H28	1.096804
C9	C12	1.525251
C10	H31	1.089454
C10	H30	1.090671
C10	H29	1.091515
C11	H33	1.091089
C11	H34	1.092302
C11	H32	1.091304
C12	H36	1.091379
C12	H35	1.091590
C12	H37	1.090110
C13	C14	1.506364
C13	H38	1.092327
C13	H39	1.096953
C14	C16	1.391023
C14	C15	1.402981
C15	C18	1.501116
C15	C17	1.391764
C16	H40	1.084274
C16	C19	1.388501
C17	C20	1.389018
C17	H41	1.083900
C18	H42	1.092821
C18	H43	1.089586
C18	H44	1.089549
C19	H45	1.082542
C19	C20	1.385222
C20	H46	1.082787

Solvation input


CPCM Dielectric	-0.01972140Eh
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	-852.12053986	Eh
Nuclear Repulsion	1668.90382705	Eh
Electronic Energy	-2521.02436690	Eh
One Electron Energy	-4472.44345237	Eh
Two Electron Energy	1951.41908547	Eh
Potential Energy	-1700.17316323	Eh
Kinetic Energy	848.05262337	Eh
Virial Ratio	2.00479677
Dispersion correction	-0.024679660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.85189	-14.27654	-0.42465
y	4.94825	-4.63975	0.30849
z	-0.20399	1.41076	1.20678
μ [Debye]			3.34496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12053986	Eh
Final Single Point Energy	-852.14521952
CPCM Dielectric	-0.0197214	Eh
Nuclear Repulsion	1668.90382705	Eh
Dispersion correction	-0.024679660	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License