dodemorph_cis_CONF36_water

Title:	dodemorph_cis_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438061
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_CONF36_water
O	-4.514007	-0.014699	-0.145845
N	-1.699791	0.210159	-0.022567
C	-0.293929	-0.125684	0.224412
C	-0.068664	-1.372193	1.099659
C	0.490868	1.098502	0.716845
C	-2.345721	-0.677338	-0.969634
C	-2.518035	0.322135	1.169052
C	-3.730765	-0.159951	-1.319169
C	-3.906245	0.832106	0.816675
C	1.406124	-1.737399	1.313258
C	1.081969	1.953921	-0.411399
C	2.282056	-1.678675	0.066936
C	2.407896	2.614375	-0.031785
C	3.764957	-1.889208	0.360241
C	3.568388	1.635086	0.162512
C	4.684631	-1.534736	-0.813148
C	4.088857	1.006432	-1.129819
C	5.154077	-0.079610	-0.918509
C	-4.463596	-1.092047	-2.258735
C	-4.807889	0.876949	2.030897
H	0.100185	-0.373865	-0.765527
H	-0.586672	-2.218620	0.638122
H	-0.526023	-1.237164	2.083978
H	1.303089	0.763937	1.362293
H	-0.135860	1.719606	1.362319
H	-2.439905	-1.711469	-0.596368
H	-1.748343	-0.720574	-1.883538
H	-2.060444	1.022641	1.870900
H	-2.629826	-0.637466	1.700281
H	-3.616671	0.822287	-1.801993
H	-3.809520	1.845422	0.398731
H	1.458347	-2.740411	1.748018
H	1.837925	-1.073973	2.068646
H	0.368013	2.722601	-0.716941
H	1.236744	1.332084	-1.298742
H	2.158404	-0.713920	-0.424907
H	1.947776	-2.423661	-0.663278
H	2.267308	3.190156	0.888516
H	2.683921	3.342394	-0.801419
H	3.922842	-2.934638	0.641709
H	4.054504	-1.302073	1.238676
H	3.282358	0.855845	0.874297
H	4.399742	2.165400	0.637109
H	4.197860	-1.823977	-1.751325
H	5.585831	-2.151062	-0.750501
H	4.518974	1.809033	-1.736815
H	3.266219	0.602205	-1.727046
H	5.743236	0.167136	-0.027966
H	5.859884	-0.039011	-1.752641
H	-3.903261	-1.205578	-3.186895
H	-4.591091	-2.083189	-1.820104
H	-5.449073	-0.701275	-2.514485
H	-4.926544	-0.113491	2.474109
H	-4.384828	1.535198	2.789798
H	-5.797343	1.259332	1.777856

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	1.418766
O1	C8	1.418187
N2	C3	1.466369
N2	C7	1.449834
N2	C6	1.449763
C3	C5	1.535262
C3	H21	1.094029
C3	C4	1.539671
C4	H23	1.093752
C4	H22	1.094435
C4	C10	1.534275
C5	H24	1.090064
C5	C11	1.534300
C5	H25	1.093250
C6	H26	1.103460
C6	C8	1.519280
C6	H27	1.092680
C7	H28	1.092103
C7	C9	1.520318
C7	H29	1.102513
C8	C19	1.512821
C8	H30	1.100422
C9	H31	1.100383
C9	C20	1.513046
C10	C12	1.524475
C10	H33	1.094165
C10	H32	1.094430
C11	C13	1.529179
C11	H35	1.094538
C11	H34	1.092684
C12	C14	1.526220
C12	H36	1.089932
C12	H37	1.095427
C13	C15	1.530849
C13	H38	1.094643
C13	H39	1.094778
C14	H41	1.095542
C14	H40	1.094110
C14	C16	1.532414
C15	H43	1.094360
C15	H42	1.093466
C15	C17	1.528468
C16	C18	1.532603
C16	H45	1.093592
C16	H44	1.095802
C17	H47	1.093989
C17	H46	1.094355
C17	C18	1.535849
C18	H49	1.093429
C18	H48	1.095928
C19	H50	1.090113
C19	H52	1.090539
C19	H51	1.091336
C20	H54	1.090047
C20	H55	1.090535
C20	H53	1.091553

Solvation input


CPCM Dielectric	-0.01534411Eh
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	-837.06388095	Eh
Nuclear Repulsion	1734.81119899	Eh
Electronic Energy	-2571.87507994	Eh
One Electron Energy	-4579.82199047	Eh
Two Electron Energy	2007.94691053	Eh
Potential Energy	-1669.87890879	Eh
Kinetic Energy	832.81502785	Eh
Virial Ratio	2.00510180
Dispersion correction	-0.028927576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.75536	-11.89181	0.86355
y	-1.16659	1.09311	-0.07348
z	0.42992	-0.33867	0.09126
μ [Debye]			2.21507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06388095	Eh
Final Single Point Energy	-837.09280852
CPCM Dielectric	-0.01534411	Eh
Nuclear Repulsion	1734.81119899	Eh
Dispersion correction	-0.028927576	Eh

Report data

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