dodemorph_cis_CONF34_octanol

Title:	dodemorph_cis_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438092
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_CONF34_octanol
O	-4.199435	0.427183	-0.255006
N	-1.532688	-0.423768	-0.053454
C	-0.089844	-0.584188	0.115969
C	0.196982	-1.961691	0.737257
C	0.627182	0.556718	0.855879
C	-2.288605	-0.084081	1.130366
C	-1.974310	0.366308	-1.181361
C	-3.772039	-0.312689	0.875178
C	-3.457497	0.126262	-1.424242
C	1.667707	-2.381204	0.751537
C	0.736228	1.861560	0.063095
C	2.304833	-2.523246	-0.634105
C	1.825913	2.823378	0.553618
C	3.828781	-2.383704	-0.653983
C	3.229327	2.671281	-0.046421
C	4.361829	-1.088449	-0.036522
C	4.016173	1.404612	0.304078
C	3.744030	0.195273	-0.587449
C	-4.625910	0.101794	2.053662
C	-3.998857	0.978025	-2.551485
H	0.312446	-0.603619	-0.902382
H	-0.385336	-2.702008	0.180571
H	-0.177724	-1.987978	1.765757
H	1.630170	0.220421	1.120385
H	0.137570	0.752281	1.815712
H	-2.141305	0.964123	1.446779
H	-1.980139	-0.716052	1.966017
H	-1.417299	0.066630	-2.072723
H	-1.815609	1.449595	-1.047352
H	-3.916669	-1.387274	0.682054
H	-3.591353	-0.937400	-1.676813
H	1.752228	-3.334560	1.281524
H	2.232652	-1.671969	1.359152
H	-0.225850	2.378533	0.101383
H	0.905664	1.639624	-0.996427
H	1.882045	-1.789208	-1.323155
H	2.033219	-3.495288	-1.056366
H	1.894742	2.771336	1.646345
H	1.502495	3.844944	0.333444
H	4.167556	-2.461614	-1.691885
H	4.282583	-3.229168	-0.127039
H	3.808832	3.534621	0.293936
H	3.167550	2.774424	-1.135874
H	5.448169	-1.055897	-0.165477
H	4.203483	-1.117136	1.045883
H	3.816319	1.137576	1.348143
H	5.086777	1.628875	0.261984
H	4.125638	0.390266	-1.595500
H	2.668066	0.068168	-0.705505
H	-4.345365	-0.466197	2.941417
H	-4.506019	1.162612	2.281858
H	-5.683091	-0.088097	1.862648
H	-3.473895	0.752587	-3.480525
H	-5.059600	0.785161	-2.718381
H	-3.874602	2.042806	-2.344995

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	1.417088
O1	C8	1.416825
N2	C3	1.461587
N2	C6	1.445070
N2	C7	1.446176
C3	C5	1.537290
C3	C4	1.538110
C3	H21	1.095104
C4	H23	1.094947
C4	H22	1.094104
C4	C10	1.529453
C5	H24	1.090433
C5	C11	1.530689
C5	H25	1.095100
C6	H27	1.092177
C6	C8	1.522484
C6	H26	1.104783
C7	H28	1.092975
C7	H29	1.103021
C7	C9	1.521991
C8	H30	1.101339
C8	C19	1.513181
C9	C20	1.513026
C9	H31	1.101402
C10	H33	1.091500
C10	H32	1.094037
C10	C12	1.531701
C11	H35	1.095697
C11	C13	1.533988
C11	H34	1.092850
C12	H36	1.091948
C12	H37	1.094049
C12	C14	1.530452
C13	H38	1.096129
C13	H39	1.093925
C13	C15	1.533868
C14	H40	1.094568
C14	C16	1.530713
C14	H41	1.094722
C15	H42	1.094086
C15	H43	1.096067
C15	C17	1.531805
C16	C18	1.527461
C16	H44	1.094451
C16	H45	1.094302
C17	C18	1.526887
C17	H46	1.096048
C17	H47	1.094650
C18	H48	1.095360
C18	H49	1.089858
C19	H51	1.091688
C19	H52	1.090952
C19	H50	1.090609
C20	H53	1.090652
C20	H55	1.091712
C20	H54	1.090975

Solvation input


CPCM Dielectric	-0.01213597Eh
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	-837.07554750	Eh
Nuclear Repulsion	1753.21235190	Eh
Electronic Energy	-2590.28789940	Eh
One Electron Energy	-4616.53425590	Eh
Two Electron Energy	2026.24635650	Eh
Potential Energy	-1669.87122172	Eh
Kinetic Energy	832.79567422	Eh
Virial Ratio	2.00513916
Dispersion correction	-0.029680316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.62769	-10.82083	0.80685
y	1.31119	-1.47618	-0.16499
z	0.67373	-0.60733	0.06640
μ [Debye]			2.10009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.0755475	Eh
Final Single Point Energy	-837.10522781
CPCM Dielectric	-0.01213597	Eh
Nuclear Repulsion	1753.2123519	Eh
Dispersion correction	-0.029680316	Eh

Report data

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