dodemorph_cis_CONF2_octanol

Title:	dodemorph_cis_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438101
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_CONF2_octanol
O	-4.406040	0.063664	-0.220049
N	-1.609170	0.201065	0.119047
C	-0.216300	-0.155600	0.389764
C	-0.017164	-1.505301	1.115982
C	0.486654	1.012780	1.098831
C	-2.196811	-0.527669	-0.985714
C	-2.499930	0.160697	1.260845
C	-3.548046	0.072580	-1.345364
C	-3.854270	0.748743	0.889361
C	1.201835	-2.296195	0.624731
C	0.855776	2.172916	0.172137
C	2.496374	-1.498625	0.660436
C	2.030556	1.901187	-0.771395
C	3.731183	-2.159783	0.065508
C	3.395730	1.839767	-0.084207
C	4.821998	-1.118399	-0.202331
C	4.523856	1.342332	-0.991481
C	4.482321	-0.146147	-1.352445
C	-4.233480	-0.683267	-2.462533
C	-4.843196	0.656724	2.030871
H	0.236399	-0.262161	-0.603570
H	-0.899305	-2.134874	0.968498
H	0.056017	-1.343219	2.196735
H	1.378563	0.652214	1.612106
H	-0.158633	1.385049	1.899233
H	-2.330245	-1.602806	-0.767959
H	-1.537666	-0.455946	-1.854557
H	-2.087426	0.749019	2.081889
H	-2.653285	-0.862597	1.643346
H	-3.377901	1.113356	-1.663742
H	-3.701929	1.806546	0.623984
H	1.015407	-2.618715	-0.405688
H	1.300679	-3.212063	1.215733
H	1.089127	3.054827	0.777410
H	-0.025326	2.442753	-0.417397
H	2.716794	-1.191400	1.688234
H	2.328846	-0.577351	0.107701
H	2.063638	2.690912	-1.528854
H	1.844086	0.979021	-1.331142
H	3.475676	-2.663792	-0.873133
H	4.108651	-2.937112	0.736282
H	3.347035	1.219219	0.815557
H	3.646939	2.844615	0.270270
H	5.763555	-1.626846	-0.422688
H	5.003288	-0.558678	0.721997
H	5.486928	1.560212	-0.518914
H	4.509991	1.928878	-1.916458
H	5.182046	-0.311637	-2.175379
H	3.499361	-0.390230	-1.767925
H	-5.191220	-0.227020	-2.717133
H	-3.615258	-0.674545	-3.360495
H	-4.414309	-1.724581	-2.187908
H	-5.802604	1.100104	1.760574
H	-5.017921	-0.381088	2.322516
H	-4.466970	1.191812	2.903239

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	1.415830
O1	C8	1.415121
N2	C3	1.463074
N2	C7	1.448719
N2	C6	1.448058
C3	C5	1.536890
C3	C4	1.545555
C3	H21	1.096815
C4	H23	1.095287
C4	H22	1.093749
C4	C10	1.533884
C5	C11	1.530009
C5	H24	1.090395
C5	H25	1.093445
C6	H26	1.105053
C6	H27	1.092934
C6	C8	1.521671
C7	C9	1.522510
C7	H28	1.091053
C7	H29	1.103157
C8	H30	1.101603
C8	C19	1.513007
C9	C20	1.513105
C9	H31	1.101172
C10	C12	1.520929
C10	H33	1.094471
C10	H32	1.095691
C11	H34	1.094795
C11	C13	1.531077
C11	H35	1.093939
C12	H37	1.087349
C12	H36	1.095144
C12	C14	1.521783
C13	H38	1.094762
C13	H39	1.094750
C13	C15	1.529608
C14	C16	1.531697
C14	H40	1.095608
C14	H41	1.093920
C15	H42	1.094087
C15	H43	1.094751
C15	C17	1.530770
C16	H44	1.092522
C16	H45	1.095690
C16	C18	1.543832
C17	H46	1.094668
C17	C18	1.532185
C17	H47	1.095359
C18	H48	1.092805
C18	H49	1.094719
C19	H51	1.090234
C19	H50	1.090985
C19	H52	1.091995
C20	H53	1.090922
C20	H55	1.090363
C20	H54	1.092080

Solvation input


CPCM Dielectric	-0.01211034Eh
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	-837.07791208	Eh
Nuclear Repulsion	1744.34427923	Eh
Electronic Energy	-2581.42219131	Eh
One Electron Energy	-4598.82176910	Eh
Two Electron Energy	2017.39957779	Eh
Potential Energy	-1669.87295048	Eh
Kinetic Energy	832.79503840	Eh
Virial Ratio	2.00514277
Dispersion correction	-0.029228700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.98857	-11.22783	0.76074
y	-1.04045	1.00094	-0.03951
z	-0.08227	0.18033	0.09806
μ [Debye]			1.95224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07791208	Eh
Final Single Point Energy	-837.10714078
CPCM Dielectric	-0.01211034	Eh
Nuclear Repulsion	1744.34427923	Eh
Dispersion correction	-0.029228700	Eh

Report data

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