dodemorph_cis_CONF6_gas

Title:	dodemorph_cis_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438121
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_CONF6_gas
O	-4.556946	0.152612	0.396212
N	-1.889622	-0.163723	-0.441445
C	-0.457320	0.027117	-0.628569
C	0.262755	-1.327737	-0.616592
C	0.201106	1.045704	0.335653
C	-2.305839	-0.561286	0.885863
C	-2.692315	0.943102	-0.909787
C	-3.785590	-0.921828	0.881847
C	-4.167607	0.565577	-0.893265
C	1.752331	-1.199921	-0.888766
C	1.221713	1.972356	-0.341016
C	2.577099	-2.475187	-0.794938
C	2.298726	2.527533	0.593098
C	4.072164	-2.151784	-0.749064
C	3.340699	1.507587	1.059806
C	4.522009	-1.472375	0.562399
C	4.308195	1.043246	-0.029625
C	5.211907	-0.115021	0.397992
C	-4.288253	-1.261753	2.269100
C	-5.057403	1.722277	-1.298048
H	-0.355805	0.426464	-1.646001
H	-0.217020	-1.983608	-1.347680
H	0.136185	-1.806132	0.360582
H	0.664545	0.507147	1.169219
H	-0.568388	1.671558	0.796881
H	-2.137016	0.226599	1.641819
H	-1.739240	-1.438127	1.205775
H	-2.400838	1.184167	-1.935985
H	-2.554526	1.861727	-0.309686
H	-3.911851	-1.794636	0.220742
H	-4.302262	-0.267449	-1.602335
H	2.162608	-0.494620	-0.168759
H	1.914519	-0.748565	-1.874268
H	0.679452	2.807753	-0.792744
H	1.701915	1.464140	-1.180475
H	2.358151	-3.131597	-1.641636
H	2.301649	-3.036955	0.104434
H	1.815987	2.971393	1.469332
H	2.815796	3.350618	0.089813
H	4.318505	-1.514633	-1.605566
H	4.644986	-3.069695	-0.897075
H	2.835098	0.648684	1.511770
H	3.926674	1.949307	1.871486
H	5.211568	-2.136885	1.087740
H	3.668088	-1.367220	1.239058
H	4.936571	1.892153	-0.315655
H	3.765725	0.767178	-0.938070
H	5.695560	0.151484	1.343320
H	6.022988	-0.223039	-0.328565
H	-3.738701	-2.110151	2.677960
H	-4.165288	-0.417558	2.948873
H	-5.344938	-1.526620	2.247159
H	-4.941560	2.564377	-0.614559
H	-4.808510	2.063693	-2.303253
H	-6.106099	1.426693	-1.295341

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	1.408856
O1	C8	1.408990
N2	C3	1.457026
N2	C6	1.446734
N2	C7	1.445241
C3	C5	1.549441
C3	H21	1.097703
C3	C4	1.534367
C4	H22	1.093088
C4	H23	1.095331
C4	C10	1.519622
C5	H24	1.095286
C5	H25	1.093867
C5	C11	1.535644
C6	C8	1.523046
C6	H27	1.091892
C6	H26	1.104868
C7	C9	1.522920
C7	H28	1.093688
C7	H29	1.105884
C8	C19	1.514163
C8	H30	1.102178
C9	C20	1.514444
C9	H31	1.102200
C10	C12	1.521627
C10	H33	1.096012
C10	H32	1.088203
C11	H34	1.093615
C11	H35	1.092506
C11	C13	1.529950
C12	C14	1.530331
C12	H36	1.093485
C12	H37	1.095594
C13	H39	1.094589
C13	C15	1.530952
C13	H38	1.094456
C14	C16	1.543986
C14	H40	1.095555
C14	H41	1.092059
C15	H43	1.094216
C15	H42	1.094357
C15	C17	1.529222
C16	C18	1.531469
C16	H44	1.092268
C16	H45	1.094580
C17	C18	1.530077
C17	H47	1.093508
C17	H46	1.094218
C18	H48	1.094801
C18	H49	1.094260
C19	H50	1.090391
C19	H51	1.090815
C19	H52	1.089596
C20	H54	1.090390
C20	H55	1.089560
C20	H53	1.090738

Total SCF energy

	Value	Units
Total Energy	-837.05922155	Eh
Nuclear Repulsion	1725.30438046	Eh
Electronic Energy	-2562.36360201	Eh
One Electron Energy	-4560.53614408	Eh
Two Electron Energy	1998.17254207	Eh
Potential Energy	-1669.88119383	Eh
Kinetic Energy	832.82197228	Eh
Virial Ratio	2.00508782
Dispersion correction	-0.028589662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.40835	-12.84857	0.55978
y	0.88157	-0.87303	0.00854
z	1.19009	-1.30160	-0.11150
μ [Debye]			1.45097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05922155	Eh
Final Single Point Energy	-837.08781121
Nuclear Repulsion	1725.30438046	Eh
Dispersion correction	-0.028589662	Eh

Report data

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