dodemorph_cis_CONF24_octanol

Title:	dodemorph_cis_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438097
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H35NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
dodemorph_cis_CONF24_octanol
O	-4.615491	-0.043860	0.107954
N	-1.821431	0.149241	-0.144624
C	-0.381938	-0.103924	-0.082022
C	-0.008802	-1.333697	0.768396
C	0.382562	1.161134	0.352778
C	-2.569640	-0.833645	-0.897835
C	-2.470733	0.407442	1.123736
C	-3.989517	-0.338281	-1.127939
C	-3.894056	0.893301	0.887965
C	1.480435	-1.670295	0.849272
C	1.637394	1.376666	-0.488610
C	2.103924	-2.176608	-0.452723
C	2.630012	2.405711	0.043177
C	3.637129	-2.250873	-0.471193
C	3.998568	2.304116	-0.646302
C	4.371849	-0.935037	-0.765438
C	5.019012	1.415398	0.075373
C	4.569680	-0.001479	0.429397
C	-4.838869	-1.362685	-1.847970
C	-4.647875	1.090406	2.185139
H	-0.095551	-0.312032	-1.119850
H	-0.551202	-2.208970	0.394674
H	-0.366858	-1.170836	1.789840
H	0.654527	1.099147	1.412556
H	-0.271101	2.032780	0.256839
H	-2.615039	-1.819687	-0.402936
H	-2.087785	-0.984858	-1.867737
H	-1.925676	1.182434	1.668641
H	-2.508523	-0.481012	1.777890
H	-3.933581	0.578808	-1.735102
H	-3.840638	1.852274	0.348820
H	1.616301	-2.442374	1.613340
H	2.018137	-0.801125	1.228533
H	1.339824	1.659214	-1.504635
H	2.151345	0.425543	-0.601736
H	1.775973	-1.569292	-1.302320
H	1.702977	-3.176914	-0.645509
H	2.754048	2.280113	1.125078
H	2.217188	3.409868	-0.090146
H	3.921757	-2.968090	-1.246113
H	4.000939	-2.679037	0.470296
H	4.443073	3.298966	-0.735652
H	3.857254	1.958676	-1.675999
H	3.848780	-0.418479	-1.576591
H	5.361615	-1.170288	-1.169610
H	5.303848	1.918363	1.005203
H	5.932345	1.368784	-0.527671
H	3.664377	0.061198	1.034834
H	5.319674	-0.447847	1.090365
H	-4.403200	-1.598302	-2.819707
H	-4.913223	-2.291819	-1.279274
H	-5.848889	-0.988758	-2.022649
H	-4.714792	0.160681	2.753749
H	-4.143088	1.829258	2.808518
H	-5.661366	1.451266	2.003588

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	1.416741
O1	C8	1.416319
N2	C3	1.462926
N2	C7	1.448101
N2	C6	1.446792
C3	C5	1.540741
C3	H21	1.096546
C3	C4	1.541033
C4	H22	1.095431
C4	H23	1.094566
C4	C10	1.528943
C5	H24	1.095873
C5	H25	1.093730
C5	C11	1.526103
C6	H26	1.104203
C6	C8	1.521310
C6	H27	1.093508
C7	C9	1.522332
C7	H28	1.092987
C7	H29	1.103946
C8	C19	1.513026
C8	H30	1.101285
C9	C20	1.513193
C9	H31	1.101435
C10	C12	1.529798
C10	H33	1.090146
C10	H32	1.094699
C11	C13	1.525458
C11	H34	1.095759
C11	H35	1.087004
C12	C14	1.535114
C12	H36	1.094623
C12	H37	1.094777
C13	H39	1.093860
C13	H38	1.096207
C13	C15	1.535789
C14	H41	1.096396
C14	H40	1.093579
C14	C16	1.535519
C15	H42	1.093295
C15	H43	1.095251
C15	C17	1.533604
C16	C18	1.529150
C16	H45	1.094685
C16	H44	1.094716
C17	C18	1.527996
C17	H46	1.094847
C17	H47	1.095451
C18	H48	1.090897
C18	H49	1.094812
C19	H50	1.090686
C19	H52	1.091089
C19	H51	1.091895
C20	H54	1.090557
C20	H55	1.091029
C20	H53	1.091872

Solvation input


CPCM Dielectric	-0.01205309Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-837.07550846	Eh
Nuclear Repulsion	1726.63978058	Eh
Electronic Energy	-2563.71528904	Eh
One Electron Energy	-4563.42052266	Eh
Two Electron Energy	1999.70523362	Eh
Potential Energy	-1669.86390760	Eh
Kinetic Energy	832.78839914	Eh
Virial Ratio	2.00514790
Dispersion correction	-0.028832240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.15440	-12.31332	0.84109
y	-1.01835	0.95156	-0.06679
z	0.50355	-0.53285	-0.02930
μ [Debye]			2.14589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07550846	Eh
Final Single Point Energy	-837.1043407
CPCM Dielectric	-0.01205309	Eh
Nuclear Repulsion	1726.63978058	Eh
Dispersion correction	-0.028832240	Eh

Report data

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