dodemorph_cis_CONF16_water

Title:	dodemorph_cis_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438075
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_water
O	-4.520030	-0.059340	0.000562
N	-1.709275	0.237735	-0.094812
C	-0.284301	-0.075793	0.057723
C	0.012614	-1.311350	0.926436
C	0.516054	1.158645	0.503115
C	-2.403659	-0.679733	-0.977580
C	-2.439837	0.354279	1.153198
C	-3.825481	-0.205530	-1.226688
C	-3.864149	0.821145	0.898890
C	1.491122	-1.709100	0.994252
C	1.145855	1.942528	-0.653139
C	2.186170	-1.852637	-0.356265
C	2.408639	2.708202	-0.254813
C	3.663224	-2.239338	-0.254618
C	3.580622	1.814590	0.159354
C	4.612152	-1.224917	0.396302
C	4.148715	0.958401	-0.970035
C	5.143549	-0.104609	-0.503676
C	-4.601213	-1.176502	-2.089631
C	-4.671223	0.865140	2.178285
H	0.045359	-0.323575	-0.955722
H	-0.563694	-2.159030	0.541927
H	-0.337077	-1.144767	1.949618
H	1.305014	0.843020	1.185282
H	-0.112544	1.827467	1.096585
H	-2.441934	-1.709932	-0.584794
H	-1.877388	-0.721905	-1.934135
H	-1.949934	1.081503	1.803878
H	-2.484915	-0.595866	1.709689
H	-3.778040	0.770063	-1.733648
H	-3.827595	1.828223	0.457290
H	1.565404	-2.659345	1.532966
H	2.032895	-0.986414	1.609740
H	0.416721	2.639732	-1.074185
H	1.391340	1.252932	-1.465874
H	2.085198	-0.929483	-0.928546
H	1.666485	-2.619635	-0.940282
H	2.171038	3.389248	0.568460
H	2.720671	3.343395	-1.089944
H	4.038589	-2.474660	-1.255840
H	3.724778	-3.175559	0.309725
H	3.273417	1.176624	0.992460
H	4.382941	2.442798	0.558272
H	5.485360	-1.778190	0.753086
H	4.158728	-0.804599	1.298324
H	4.653539	1.615169	-1.685676
H	3.344225	0.483508	-1.534437
H	5.957690	0.398129	0.029382
H	5.606420	-0.563125	-1.383534
H	-4.674087	-2.158133	-1.618178
H	-5.611293	-0.814230	-2.283839
H	-4.105259	-1.302724	-3.052064
H	-5.687201	1.216914	1.996035
H	-4.728647	-0.120254	2.644214
H	-4.209440	1.547262	2.892079

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	1.418600
O1	C8	1.417714
N2	C3	1.467010
N2	C7	1.450804
N2	C6	1.450240
C3	C5	1.537133
C3	H21	1.094140
C3	C4	1.539293
C4	H23	1.094045
C4	H22	1.094778
C4	C10	1.532576
C5	H24	1.089692
C5	C11	1.532333
C5	H25	1.093007
C6	H26	1.103203
C6	C8	1.519375
C6	H27	1.092583
C7	C9	1.520296
C7	H28	1.091899
C7	H29	1.102039
C8	C19	1.513016
C8	H30	1.100473
C9	C20	1.513326
C9	H31	1.100251
C10	H33	1.092986
C10	H32	1.094850
C10	C12	1.525644
C11	C13	1.529557
C11	H35	1.093775
C11	H34	1.093165
C12	C14	1.530215
C12	H36	1.090832
C12	H37	1.095187
C13	C15	1.530889
C13	H38	1.094558
C13	H39	1.094659
C14	H41	1.094889
C14	H40	1.094861
C14	C16	1.534018
C15	H43	1.094302
C15	H42	1.093362
C15	C17	1.526862
C16	C18	1.532134
C16	H45	1.093574
C16	H44	1.093571
C17	C18	1.528782
C17	H47	1.091456
C17	H46	1.094684
C18	H48	1.095318
C18	H49	1.094823
C19	H52	1.090037
C19	H51	1.090513
C19	H50	1.091411
C20	H54	1.091508
C20	H53	1.090491
C20	H55	1.089971

Solvation input


CPCM Dielectric	-0.01563542Eh
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	-837.06603536	Eh
Nuclear Repulsion	1736.17326793	Eh
Electronic Energy	-2573.23930329	Eh
One Electron Energy	-4582.53949326	Eh
Two Electron Energy	2009.30018997	Eh
Potential Energy	-1669.88383763	Eh
Kinetic Energy	832.81780227	Eh
Virial Ratio	2.00510104
Dispersion correction	-0.029180361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.78871	-11.93207	0.85664
y	-1.31099	1.24017	-0.07083
z	0.51497	-0.46298	0.05199
μ [Debye]			2.18883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06603536	Eh
Final Single Point Energy	-837.09521572
CPCM Dielectric	-0.01563542	Eh
Nuclear Repulsion	1736.17326793	Eh
Dispersion correction	-0.029180361	Eh

Report data

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