dodemorph_cis_CONF161_water

Title:	dodemorph_cis_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438074
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_CONF161_water
O	-4.375982	-0.160588	0.474116
N	-1.588038	0.111406	-0.104895
C	-0.354913	-0.079481	-0.886799
C	0.596391	-1.130550	-0.294394
C	0.356691	1.270552	-1.063061
C	-2.618102	0.733458	-0.923954
C	-2.148812	-1.108635	0.451996
C	-3.881349	1.021065	-0.131396
C	-3.394866	-0.803444	1.268665
C	1.177811	-0.841269	1.087280
C	1.431428	1.290996	-2.153883
C	2.156319	-1.914532	1.577251
C	2.548271	2.310629	-1.909994
C	3.466509	-2.091755	0.801194
C	3.330517	2.105012	-0.610565
C	4.610013	-1.134954	1.156072
C	3.958648	0.721082	-0.476459
C	4.353854	0.357377	0.950894
C	-4.971881	1.583240	-1.018345
C	-4.007576	-2.060131	1.846383
H	-0.625113	-0.459071	-1.889742
H	1.413620	-1.245513	-1.009992
H	0.105436	-2.107799	-0.283993
H	0.781446	1.557045	-0.099924
H	-0.368125	2.052623	-1.295122
H	-2.874518	0.096323	-1.789987
H	-2.261251	1.680886	-1.328368
H	-1.435566	-1.585083	1.123176
H	-2.403205	-1.847280	-0.328798
H	-3.637325	1.754576	0.651853
H	-3.103888	-0.136062	2.094187
H	0.370453	-0.773307	1.821753
H	1.659089	0.136965	1.094738
H	0.961353	1.511693	-3.116066
H	1.874654	0.300733	-2.278257
H	1.624884	-2.871767	1.573976
H	2.395225	-1.717366	2.627525
H	2.123340	3.319273	-1.908326
H	3.239783	2.277651	-2.757532
H	3.273561	-2.068108	-0.274648
H	3.834274	-3.103048	0.996054
H	2.665365	2.274453	0.241600
H	4.102017	2.876567	-0.532541
H	5.486517	-1.427742	0.568512
H	4.886652	-1.299391	2.202447
H	4.828508	0.638052	-1.136415
H	3.249656	-0.023856	-0.837705
H	3.570335	0.687263	1.639155
H	5.250030	0.912983	1.243759
H	-4.635461	2.505938	-1.491028
H	-5.241843	0.880040	-1.808389
H	-5.870331	1.815450	-0.445293
H	-4.297700	-2.760743	1.061314
H	-3.290986	-2.561801	2.496794
H	-4.890111	-1.830560	2.444616

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	1.416743
O1	C8	1.416902
N2	C6	1.455623
N2	C3	1.472552
N2	C7	1.453649
C3	C5	1.536241
C3	H21	1.105889
C3	C4	1.536447
C4	H23	1.093691
C4	C10	1.526681
C4	H22	1.092319
C5	H24	1.090930
C5	H25	1.091259
C5	C11	1.531460
C6	C8	1.518769
C6	H27	1.090189
C6	H26	1.105307
C7	H29	1.104514
C7	H28	1.089130
C7	C9	1.520770
C8	C19	1.513928
C8	H30	1.100484
C9	H31	1.100706
C9	C20	1.512757
C10	C12	1.532789
C10	H33	1.090241
C10	H32	1.093570
C11	H35	1.092034
C11	C13	1.531820
C11	H34	1.093377
C12	H37	1.095000
C12	H36	1.094867
C12	C14	1.533059
C13	C15	1.530589
C13	H39	1.094348
C13	H38	1.094501
C14	H41	1.093588
C14	H40	1.093263
C14	C16	1.532647
C15	H43	1.093891
C15	C17	1.525711
C15	H42	1.094222
C16	H45	1.094746
C16	H44	1.095085
C16	C18	1.527995
C17	C18	1.525059
C17	H46	1.095031
C17	H47	1.090000
C18	H49	1.094349
C18	H48	1.093814
C19	H52	1.090652
C19	H51	1.091576
C19	H50	1.089945
C20	H53	1.091496
C20	H54	1.090050
C20	H55	1.090621

Solvation input


CPCM Dielectric	-0.01590416Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-837.06577731	Eh
Nuclear Repulsion	1747.65552919	Eh
Electronic Energy	-2584.72130650	Eh
One Electron Energy	-4605.42650442	Eh
Two Electron Energy	2020.70519791	Eh
Potential Energy	-1669.87377234	Eh
Kinetic Energy	832.80799503	Eh
Virial Ratio	2.00511256
Dispersion correction	-0.029376359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.89979	-11.11536	0.78443
y	-0.64765	0.60337	-0.04429
z	-0.84558	0.57118	-0.27440
μ [Debye]			2.11533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06577731	Eh
Final Single Point Energy	-837.09515367
CPCM Dielectric	-0.01590416	Eh
Nuclear Repulsion	1747.65552919	Eh
Dispersion correction	-0.029376359	Eh

Report data

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