dodemorph_cis_CONF91_gas

Title:	dodemorph_cis_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438117
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_CONF91_gas
O	-3.848305	-0.089483	-0.421251
N	-1.144352	0.229621	0.271843
C	0.208315	0.005051	0.767107
C	0.355185	-1.215241	1.691079
C	0.763297	1.277256	1.408774
C	-1.537294	-0.655352	-0.800242
C	-2.183403	0.309515	1.274254
C	-2.850364	-0.184719	-1.411489
C	-3.486516	0.770176	0.634667
C	1.770271	-1.792848	1.801333
C	0.908636	2.474243	0.453923
C	2.165339	-2.792654	0.710596
C	2.337124	2.794835	-0.023024
C	2.391447	-2.315014	-0.727135
C	2.736505	2.304599	-1.415981
C	3.661981	-1.491029	-0.967091
C	2.737031	0.797500	-1.657927
C	3.595433	0.008155	-0.676541
C	-3.347055	-1.121847	-2.492002
C	-4.629329	0.793339	1.627692
H	0.803147	-0.184761	-0.125348
H	-0.313851	-2.013647	1.351485
H	0.003953	-0.943241	2.691743
H	1.729789	1.051366	1.868353
H	0.119564	1.553223	2.249525
H	-1.649233	-1.706646	-0.477104
H	-0.764561	-0.640249	-1.574897
H	-1.899543	1.031344	2.043546
H	-2.363037	-0.653423	1.784238
H	-2.669830	0.811180	-1.848429
H	-3.320968	1.787282	0.242814
H	1.838925	-2.328357	2.752013
H	2.509347	-0.991534	1.878747
H	0.524486	3.360015	0.963510
H	0.241250	2.330285	-0.400860
H	1.396788	-3.572524	0.689203
H	3.081266	-3.298402	1.033870
H	3.060827	2.440035	0.717454
H	2.460860	3.880937	-0.033999
H	1.509516	-1.796547	-1.112030
H	2.468704	-3.217675	-1.339761
H	3.739651	2.688796	-1.628527
H	2.078128	2.774183	-2.153455
H	3.963679	-1.614955	-2.012107
H	4.471778	-1.932333	-0.376916
H	3.104661	0.613070	-2.672778
H	1.708186	0.428298	-1.657657
H	3.252157	0.178682	0.345366
H	4.613320	0.410810	-0.710612
H	-4.285447	-0.764573	-2.915093
H	-2.619570	-1.187768	-3.301735
H	-3.511753	-2.126598	-2.101172
H	-5.551774	1.125051	1.152062
H	-4.804061	-0.196092	2.052298
H	-4.409562	1.479934	2.446050

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	1.408853
O1	C8	1.409087
N2	C3	1.457884
N2	C7	1.445973
N2	C6	1.444627
C3	C5	1.529133
C3	C4	1.537663
C3	H21	1.089188
C4	H22	1.095621
C4	H23	1.094841
C4	C10	1.532401
C5	C11	1.538064
C5	H24	1.093776
C5	H25	1.094263
C6	H26	1.105517
C6	C8	1.522915
C6	H27	1.094274
C7	H28	1.092439
C7	C9	1.522952
C7	H29	1.104356
C8	C19	1.514074
C8	H30	1.102417
C9	H31	1.102479
C9	C20	1.514152
C10	C12	1.531469
C10	H32	1.093287
C10	H33	1.092854
C11	C13	1.539752
C11	H34	1.091715
C11	H35	1.093975
C12	H37	1.095084
C12	H36	1.095137
C12	C14	1.531775
C13	H39	1.093183
C13	H38	1.094503
C13	C15	1.529760
C14	C16	1.533228
C14	H40	1.093048
C14	H41	1.093653
C15	C17	1.526396
C15	H43	1.094458
C15	H42	1.095027
C16	C18	1.528529
C16	H44	1.094732
C16	H45	1.094910
C17	C18	1.524152
C17	H46	1.095029
C17	H47	1.093084
C18	H49	1.095165
C18	H48	1.091426
C19	H50	1.089601
C19	H52	1.090595
C19	H51	1.090526
C20	H53	1.089569
C20	H55	1.090605
C20	H54	1.090777

Total SCF energy

	Value	Units
Total Energy	-837.05419288	Eh
Nuclear Repulsion	1790.15824350	Eh
Electronic Energy	-2627.21243638	Eh
One Electron Energy	-4690.29314477	Eh
Two Electron Energy	2063.08070838	Eh
Potential Energy	-1669.88415889	Eh
Kinetic Energy	832.82996601	Eh
Virial Ratio	2.00507214
Dispersion correction	-0.031130412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.77727	-9.29726	0.48001
y	-1.16565	1.16322	-0.00244
z	-0.08795	0.20228	0.11433
μ [Debye]			1.25425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05419288	Eh
Final Single Point Energy	-837.08532329
Nuclear Repulsion	1790.1582435	Eh
Dispersion correction	-0.031130412	Eh

Report data

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