dodemorph_cis_CONF25_octanol

Title:	dodemorph_cis_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438096
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_CONF25_octanol
O	-4.547840	0.213513	0.164209
N	-1.800538	-0.062543	-0.394993
C	-0.346259	0.020598	-0.272461
C	0.307213	-1.343252	-0.538564
C	0.157205	0.651211	1.055087
C	-2.456142	-0.927578	0.564365
C	-2.447024	1.232598	-0.425589
C	-3.934441	-1.060856	0.227536
C	-3.920408	1.075231	-0.767390
C	1.774235	-1.168929	-0.904434
C	0.759336	2.056535	0.941271
C	2.641350	-2.420453	-0.918951
C	2.070311	2.148696	0.159001
C	4.129880	-2.058827	-0.926753
C	3.264607	1.453217	0.820764
C	4.621838	-1.438655	0.398839
C	4.362561	1.069647	-0.176779
C	5.282390	-0.060912	0.284838
C	-4.676024	-1.882890	1.259217
C	-4.655918	2.397379	-0.749576
H	-0.038776	0.677009	-1.096794
H	-0.229864	-1.855983	-1.342019
H	0.228835	-1.979570	0.349618
H	0.881227	-0.014918	1.533088
H	-0.673751	0.704617	1.764323
H	-2.363189	-0.565739	1.603279
H	-2.009047	-1.922710	0.532622
H	-1.969044	1.851618	-1.189770
H	-2.363786	1.776887	0.531630
H	-4.014499	-1.552044	-0.754834
H	-3.989105	0.635036	-1.774639
H	2.210980	-0.480894	-0.186117
H	1.848963	-0.667964	-1.875298
H	0.914558	2.453053	1.950093
H	0.025015	2.719332	0.473212
H	2.400998	-3.040964	-1.787363
H	2.426773	-3.034148	-0.037064
H	2.312420	3.202411	-0.007627
H	1.916325	1.728714	-0.840081
H	4.319300	-1.373602	-1.760245
H	4.715951	-2.953707	-1.148833
H	2.920898	0.560511	1.349487
H	3.681835	2.097736	1.600684
H	5.342796	-2.115957	0.863313
H	3.792281	-1.384042	1.110842
H	4.967377	1.952448	-0.404075
H	3.902164	0.783882	-1.127844
H	5.717789	0.201299	1.254719
H	6.125811	-0.134542	-0.409186
H	-5.727779	-1.997246	0.993120
H	-4.243805	-2.881450	1.331127
H	-4.622986	-1.422048	2.247631
H	-5.707170	2.268618	-1.011458
H	-4.604990	2.868662	0.233956
H	-4.218148	3.084238	-1.474408

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	1.415664
O1	C8	1.415728
N2	C3	1.461798
N2	C6	1.448610
N2	C7	1.447850
C3	C4	1.535553
C3	C5	1.553555
C3	H21	1.097700
C4	C10	1.521973
C4	H22	1.094022
C4	H23	1.095404
C5	H25	1.093780
C5	C11	1.533118
C5	H24	1.093810
C6	H27	1.091416
C6	H26	1.104043
C6	C8	1.522033
C7	H29	1.104286
C7	C9	1.520675
C7	H28	1.093446
C8	H30	1.101238
C8	C19	1.513291
C9	C20	1.513066
C9	H31	1.101382
C10	H32	1.086332
C10	C12	1.522633
C10	H33	1.095047
C11	H34	1.095008
C11	C13	1.529410
C11	H35	1.094352
C12	C14	1.531847
C12	H36	1.094049
C12	H37	1.095623
C13	C15	1.532307
C13	H38	1.093936
C13	H39	1.094651
C14	H40	1.095501
C14	H41	1.092524
C14	C16	1.543966
C15	H42	1.092981
C15	H43	1.094422
C15	C17	1.532227
C16	C18	1.532156
C16	H44	1.092820
C16	H45	1.094576
C17	C18	1.528836
C17	H47	1.094601
C17	H46	1.093985
C18	H48	1.094987
C18	H49	1.094737
C19	H51	1.090462
C19	H52	1.091856
C19	H50	1.090905
C20	H54	1.091804
C20	H53	1.091005
C20	H55	1.090321

Solvation input


CPCM Dielectric	-0.01232795Eh
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	-837.07555802	Eh
Nuclear Repulsion	1733.10320136	Eh
Electronic Energy	-2570.17875938	Eh
One Electron Energy	-4576.29031994	Eh
Two Electron Energy	2006.11156056	Eh
Potential Energy	-1669.87195010	Eh
Kinetic Energy	832.79639208	Eh
Virial Ratio	2.00513831
Dispersion correction	-0.029113135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.02310	-12.21527	0.80783
y	0.22169	-0.21478	0.00690
z	1.52349	-1.54293	-0.01944
μ [Debye]			2.05401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07555802	Eh
Final Single Point Energy	-837.10467115
CPCM Dielectric	-0.01232795	Eh
Nuclear Repulsion	1733.10320136	Eh
Dispersion correction	-0.029113135	Eh

Report data

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