dodemorph_cis_CONF23_water

Title:	dodemorph_cis_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438067
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_CONF23_water
O	-4.645509	-0.027213	0.284051
N	-1.895943	0.224082	-0.285919
C	-0.473391	-0.083341	-0.455840
C	-0.075258	-1.483481	0.049314
C	0.393338	1.064965	0.106052
C	-2.775382	-0.536546	-1.149489
C	-2.371803	0.155715	1.081522
C	-4.191539	0.009611	-1.059068
C	-3.795940	0.683381	1.170856
C	1.314685	-1.983229	-0.369363
C	1.381121	1.589571	-0.937939
C	2.441551	-1.508147	0.537080
C	2.463692	2.531779	-0.408872
C	3.848448	-1.954980	0.148006
C	3.629866	1.841507	0.305792
C	4.925429	-1.115280	0.852938
C	4.461208	0.971005	-0.635915
C	5.483013	0.044618	0.019944
C	-5.161939	-0.786498	-1.903152
C	-4.362271	0.544915	2.567393
H	-0.324049	-0.095511	-1.542639
H	-0.815171	-2.194324	-0.328640
H	-0.151378	-1.523909	1.141030
H	0.910768	0.755540	1.016456
H	-0.254075	1.892499	0.406708
H	-2.800316	-1.612659	-0.907592
H	-2.427902	-0.448709	-2.181905
H	-1.735566	0.767280	1.725307
H	-2.352574	-0.868838	1.488612
H	-4.179306	1.052835	-1.408725
H	-3.785764	1.746572	0.887354
H	1.519886	-1.682044	-1.402892
H	1.304839	-3.077522	-0.376927
H	0.801179	2.107684	-1.707637
H	1.845627	0.746577	-1.456621
H	2.239251	-1.836944	1.562322
H	2.428500	-0.423899	0.576133
H	2.006535	3.267055	0.260637
H	2.869715	3.105107	-1.248373
H	3.976855	-1.886504	-0.937994
H	3.974050	-3.012905	0.393596
H	3.255027	1.257106	1.150455
H	4.277505	2.605848	0.745838
H	5.770625	-1.748310	1.134010
H	4.519913	-0.737477	1.797154
H	4.991081	1.633041	-1.328245
H	3.803605	0.368206	-1.267817
H	6.163365	0.632024	0.644936
H	6.102067	-0.380161	-0.776372
H	-6.171377	-0.379170	-1.836749
H	-4.861700	-0.754392	-2.950463
H	-5.193426	-1.832886	-1.594358
H	-4.391390	-0.499671	2.882527
H	-3.745455	1.092874	3.279683
H	-5.373379	0.948956	2.627626

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	C8	1.418243
O1	C9	1.418850
N2	C3	1.465277
N2	C7	1.449487
N2	C6	1.448351
C3	C5	1.544522
C3	C4	1.540806
C3	H21	1.097079
C4	H22	1.093443
C4	H23	1.095113
C4	C10	1.535246
C5	H25	1.092863
C5	H24	1.091931
C5	C11	1.529982
C6	H26	1.103248
C6	H27	1.092859
C6	C8	1.520514
C7	H28	1.092368
C7	C9	1.521374
C7	H29	1.102634
C8	H30	1.100330
C8	C19	1.512595
C9	H31	1.100387
C9	C20	1.513347
C10	H32	1.095902
C10	H33	1.094363
C10	C12	1.522225
C11	H34	1.094170
C11	C13	1.529584
C11	H35	1.093360
C12	H37	1.085030
C12	H36	1.095515
C12	C14	1.526564
C13	C15	1.532052
C13	H38	1.094470
C13	H39	1.094679
C14	H41	1.093296
C14	H40	1.095707
C14	C16	1.536852
C15	H43	1.094209
C15	H42	1.093382
C15	C17	1.528305
C16	C18	1.533017
C16	H45	1.094862
C16	H44	1.092742
C17	C18	1.527229
C17	H47	1.093210
C17	H46	1.094704
C18	H48	1.094778
C18	H49	1.094433
C19	H51	1.089970
C19	H50	1.090546
C19	H52	1.091455
C20	H54	1.089990
C20	H55	1.090512
C20	H53	1.091475

Solvation input


CPCM Dielectric	-0.01463795Eh
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	-837.06338044	Eh
Nuclear Repulsion	1722.46949665	Eh
Electronic Energy	-2559.53287709	Eh
One Electron Energy	-4555.10880572	Eh
Two Electron Energy	1995.57592864	Eh
Potential Energy	-1669.88057249	Eh
Kinetic Energy	832.81719205	Eh
Virial Ratio	2.00509858
Dispersion correction	-0.028666852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.34251	-12.51635	0.82616
y	-1.12864	1.12279	-0.00586
z	0.43555	-0.57797	-0.14242
μ [Debye]			2.13095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06338044	Eh
Final Single Point Energy	-837.09204729
CPCM Dielectric	-0.01463795	Eh
Nuclear Repulsion	1722.46949665	Eh
Dispersion correction	-0.028666852	Eh

Report data

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