dodemorph_cis_CONF16_octanol

Title:	dodemorph_cis_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438104
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_CONF16_octanol
O	-4.519196	-0.036591	-0.007787
N	-1.712225	0.193658	-0.066939
C	-0.285412	-0.101662	0.074996
C	0.032418	-1.328938	0.948224
C	0.498686	1.149647	0.505830
C	-2.408995	-0.695896	-0.972518
C	-2.447440	0.314886	1.175459
C	-3.818343	-0.185346	-1.228632
C	-3.856539	0.820254	0.904783
C	1.516234	-1.708106	1.010941
C	1.128682	1.918902	-0.660380
C	2.204489	-1.857879	-0.342576
C	2.387044	2.695908	-0.270321
C	3.684872	-2.234938	-0.250592
C	3.565069	1.811642	0.147817
C	4.633986	-1.214990	0.391398
C	4.146699	0.961984	-0.979511
C	5.151843	-0.090805	-0.511786
C	-4.613050	-1.124423	-2.109180
C	-4.686008	0.880855	2.168945
H	0.039994	-0.351203	-0.939614
H	-0.536526	-2.185149	0.570352
H	-0.315354	-1.161848	1.972452
H	1.283372	0.858831	1.204695
H	-0.146256	1.823104	1.076406
H	-2.471210	-1.733265	-0.598914
H	-1.871188	-0.729712	-1.923646
H	-1.944792	1.024547	1.837128
H	-2.521056	-0.639677	1.723920
H	-3.737298	0.795160	-1.723576
H	-3.781525	1.829052	0.469389
H	1.605680	-2.651271	1.560225
H	2.052736	-0.971936	1.615283
H	0.394932	2.604264	-1.093445
H	1.379862	1.219603	-1.463081
H	2.093695	-0.940168	-0.921811
H	1.686336	-2.632862	-0.917995
H	2.147048	3.381740	0.548729
H	2.693698	3.328178	-1.110088
H	4.053433	-2.470297	-1.254711
H	3.756674	-3.170678	0.313849
H	3.259085	1.169703	0.978586
H	4.360003	2.446103	0.552562
H	5.513926	-1.763669	0.739927
H	4.187682	-0.798096	1.298790
H	4.647450	1.624304	-1.693451
H	3.349611	0.478994	-1.547988
H	5.962857	0.420407	0.018677
H	5.618489	-0.545792	-1.391957
H	-4.716423	-2.109995	-1.651147
H	-5.612525	-0.732827	-2.303623
H	-4.116711	-1.252231	-3.071846
H	-5.690220	1.255872	1.966291
H	-4.777267	-0.103249	2.632901
H	-4.224742	1.552322	2.893875

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	1.416362
O1	C8	1.415551
N2	C3	1.463952
N2	C7	1.448720
N2	C6	1.448057
C3	C5	1.538246
C3	H21	1.094346
C3	C4	1.539399
C4	H23	1.094490
C4	H22	1.095254
C4	C10	1.532779
C5	H24	1.090284
C5	C11	1.532545
C5	H25	1.093184
C6	H26	1.104348
C6	C8	1.520696
C6	H27	1.093172
C7	C9	1.521257
C7	H28	1.092739
C7	H29	1.103367
C8	C19	1.512875
C8	H30	1.101331
C9	C20	1.513207
C9	H31	1.101303
C10	H33	1.093165
C10	H32	1.095114
C10	C12	1.525823
C11	C13	1.529496
C11	H35	1.093819
C11	H34	1.093460
C12	C14	1.530414
C12	H36	1.090863
C12	H37	1.095531
C13	C15	1.531179
C13	H38	1.094900
C13	H39	1.094993
C14	H41	1.095152
C14	H40	1.095210
C14	C16	1.534035
C15	H43	1.094659
C15	H42	1.093567
C15	C17	1.526788
C16	C18	1.532224
C16	H45	1.093777
C16	H44	1.093991
C17	C18	1.528871
C17	H47	1.091694
C17	H46	1.095048
C18	H48	1.095661
C18	H49	1.095204
C19	H52	1.090602
C19	H51	1.090920
C19	H50	1.091711
C20	H54	1.091808
C20	H53	1.090939
C20	H55	1.090485

Solvation input


CPCM Dielectric	-0.01278829Eh
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	-837.07777467	Eh
Nuclear Repulsion	1735.43104974	Eh
Electronic Energy	-2572.50882442	Eh
One Electron Energy	-4581.02917189	Eh
Two Electron Energy	2008.52034748	Eh
Potential Energy	-1669.87550550	Eh
Kinetic Energy	832.79773083	Eh
Virial Ratio	2.00513936
Dispersion correction	-0.029188316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.75950	-11.95257	0.80693
y	-1.19193	1.13527	-0.05667
z	0.42069	-0.38190	0.03878
μ [Debye]			2.05846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07777467	Eh
Final Single Point Energy	-837.10696299
CPCM Dielectric	-0.01278829	Eh
Nuclear Repulsion	1735.43104974	Eh
Dispersion correction	-0.029188316	Eh

Report data

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