dodemorph_cis_CONF14_octanol

Title:	dodemorph_cis_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438108
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_CONF14_octanol
O	-3.950814	-0.150878	-0.390735
N	-1.257793	0.305156	0.304597
C	0.092331	0.109010	0.824261
C	0.277623	-1.100160	1.761599
C	0.615742	1.386367	1.486117
C	-1.609895	-0.629166	-0.742546
C	-2.308033	0.357215	1.300475
C	-2.937093	-0.242126	-1.376385
C	-3.623239	0.754270	0.648312
C	1.673631	-1.705392	1.609111
C	0.884696	2.575264	0.557526
C	1.800276	-2.568490	0.344681
C	2.271704	2.567632	-0.095309
C	3.151134	-2.537791	-0.377638
C	2.407597	1.773692	-1.401724
C	3.339852	-1.339137	-1.318961
C	3.793582	1.151276	-1.575153
C	3.986644	-0.095532	-0.708731
C	-3.381644	-1.246112	-2.417602
C	-4.768210	0.765421	1.636948
H	0.706272	-0.081241	-0.061060
H	-0.465970	-1.875177	1.547281
H	0.104358	-0.794915	2.798693
H	1.540854	1.146639	2.020545
H	-0.088506	1.687467	2.268113
H	-1.675551	-1.672093	-0.382830
H	-0.836257	-0.606359	-1.515323
H	-2.063590	1.099070	2.063264
H	-2.450148	-0.605953	1.821093
H	-2.807388	0.741249	-1.855252
H	-3.499992	1.764090	0.226263
H	1.915828	-2.313632	2.484467
H	2.413444	-0.900891	1.605882
H	0.791751	3.490055	1.148722
H	0.101760	2.638966	-0.205223
H	1.029614	-2.277604	-0.377920
H	1.560046	-3.601412	0.612819
H	2.990159	2.194256	0.643020
H	2.580849	3.598429	-0.293822
H	3.235682	-3.453155	-0.968644
H	3.970540	-2.581588	0.348641
H	2.187862	2.435039	-2.244457
H	1.653139	0.984850	-1.456098
H	2.363322	-1.079363	-1.743583
H	3.951791	-1.643931	-2.173334
H	4.554377	1.900536	-1.333865
H	3.958338	0.886534	-2.624917
H	3.585340	0.096738	0.290038
H	5.052820	-0.291554	-0.561251
H	-4.330842	-0.954294	-2.869639
H	-2.643154	-1.309617	-3.217778
H	-3.499473	-2.243661	-1.989632
H	-5.704589	1.048535	1.153757
H	-4.907310	-0.211770	2.103616
H	-4.574759	1.490866	2.428237

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	1.416410
O1	C8	1.416849
N2	C3	1.459917
N2	C7	1.448270
N2	C6	1.446873
C3	H21	1.094035
C3	C5	1.530900
C3	C4	1.541113
C4	H22	1.095223
C4	H23	1.094879
C4	C10	1.529182
C5	H25	1.094598
C5	C11	1.532349
C5	H24	1.094950
C6	H26	1.105171
C6	C8	1.520857
C6	H27	1.093719
C7	H28	1.091764
C7	C9	1.520768
C7	H29	1.104053
C8	C19	1.513191
C8	H30	1.101437
C9	H31	1.101386
C9	C20	1.512774
C10	H32	1.093098
C10	C12	1.536151
C10	H33	1.092957
C11	C13	1.532985
C11	H34	1.093158
C11	H35	1.094912
C12	C14	1.532157
C12	H37	1.093863
C12	H36	1.095759
C13	H39	1.094313
C13	H38	1.095772
C13	C15	1.534773
C14	H41	1.095822
C14	C16	1.535733
C14	H40	1.092853
C15	C17	1.529194
C15	H42	1.093555
C15	H43	1.092902
C16	C18	1.528815
C16	H45	1.094222
C16	H44	1.096083
C17	C18	1.530520
C17	H46	1.094723
C17	H47	1.095097
C18	H48	1.093413
C18	H49	1.094032
C19	H50	1.091088
C19	H52	1.091854
C19	H51	1.090725
C20	H53	1.091070
C20	H55	1.090794
C20	H54	1.091801

Solvation input


CPCM Dielectric	-0.01229926Eh
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	-837.07370569	Eh
Nuclear Repulsion	1776.15196173	Eh
Electronic Energy	-2613.22566742	Eh
One Electron Energy	-4662.38984892	Eh
Two Electron Energy	2049.16418149	Eh
Potential Energy	-1669.86286530	Eh
Kinetic Energy	832.78915961	Eh
Virial Ratio	2.00514481
Dispersion correction	-0.030519521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.20460	-9.47269	0.73191
y	-1.24687	1.25117	0.00430
z	-0.24421	0.46075	0.21655
μ [Debye]			1.94011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07370569	Eh
Final Single Point Energy	-837.10422521
CPCM Dielectric	-0.01229926	Eh
Nuclear Repulsion	1776.15196173	Eh
Dispersion correction	-0.030519521	Eh

Report data

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