dodemorph_cis_CONF128_gas

Title:	dodemorph_cis_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438145
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_CONF128_gas
O	-4.479197	-0.169362	0.521815
N	-1.741371	0.002532	-0.177958
C	-0.476179	0.462939	-0.760350
C	0.228173	-0.736335	-1.424898
C	0.407889	1.199606	0.249825
C	-2.278420	0.735583	0.949247
C	-2.775245	-0.157363	-1.179696
C	-3.493929	0.008584	1.511432
C	-3.991049	-0.864093	-0.601282
C	0.643190	-1.882583	-0.495425
C	1.749810	1.646336	-0.319598
C	2.002159	-1.772035	0.202729
C	2.707670	2.167994	0.747103
C	3.206708	-1.796687	-0.734179
C	4.164429	2.267125	0.286702
C	4.552467	-1.583172	-0.035888
C	4.748918	0.973469	-0.288321
C	4.717206	-0.231111	0.661819
C	-4.122438	0.765958	2.662552
C	-5.115493	-0.972346	-1.609405
H	-0.688395	1.189421	-1.566430
H	1.076245	-0.378734	-2.013076
H	-0.452936	-1.145225	-2.174494
H	0.582579	0.562126	1.121911
H	-0.120271	2.081261	0.622674
H	-2.569643	1.770302	0.689495
H	-1.536298	0.796984	1.745127
H	-2.398104	-0.753691	-2.012102
H	-3.087388	0.816731	-1.600820
H	-3.148873	-0.975695	1.868835
H	-3.672844	-1.875511	-0.299764
H	0.643403	-2.810231	-1.076309
H	-0.140932	-2.008086	0.255859
H	1.594874	2.407077	-1.091872
H	2.218719	0.805964	-0.826761
H	2.092907	-2.610477	0.901242
H	2.030381	-0.877504	0.826093
H	2.648645	1.514601	1.623158
H	2.377116	3.149059	1.099698
H	3.084871	-1.053883	-1.528359
H	3.230995	-2.761471	-1.250467
H	4.774450	2.599167	1.132224
H	4.251391	3.051902	-0.470788
H	5.354639	-1.710032	-0.769624
H	4.695207	-2.378202	0.702730
H	5.781862	1.163553	-0.591221
H	4.228107	0.732057	-1.217937
H	3.919854	-0.117588	1.399181
H	5.639363	-0.248020	1.248444
H	-3.409019	0.883432	3.478544
H	-4.448673	1.758956	2.350650
H	-4.989196	0.232020	3.050793
H	-4.793378	-1.542661	-2.481102
H	-5.977686	-1.479552	-1.177569
H	-5.437089	0.013360	-1.948100

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	1.407750
O1	C9	1.407937
N2	C7	1.448427
N2	C3	1.466924
N2	C6	1.447887
C3	C5	1.531244
C3	H21	1.105702
C3	C4	1.541426
C4	H23	1.092243
C4	C10	1.532985
C4	H22	1.092272
C5	H24	1.094272
C5	H25	1.093291
C5	C11	1.524652
C6	C8	1.523825
C6	H26	1.105860
C6	H27	1.089927
C7	H28	1.091211
C7	C9	1.520595
C7	H29	1.106182
C8	C19	1.514502
C8	H30	1.102545
C9	H31	1.102331
C9	C20	1.514069
C10	C12	1.531808
C10	H32	1.094512
C10	H33	1.093172
C11	H34	1.095052
C11	H35	1.087803
C11	C13	1.525606
C12	H37	1.090672
C12	H36	1.095053
C12	C14	1.526218
C13	H39	1.093653
C13	H38	1.094476
C13	C15	1.530994
C14	H41	1.094510
C14	H40	1.094223
C14	C16	1.531100
C15	C17	1.531609
C15	H42	1.094205
C15	H43	1.094179
C16	C18	1.530360
C16	H45	1.094534
C16	H44	1.094505
C17	C18	1.534531
C17	H47	1.092570
C17	H46	1.093094
C18	H48	1.091953
C18	H49	1.093064
C19	H50	1.090234
C19	H51	1.090760
C19	H52	1.089537
C20	H54	1.089549
C20	H53	1.090354
C20	H55	1.090759

Total SCF energy

	Value	Units
Total Energy	-837.05823736	Eh
Nuclear Repulsion	1741.46575967	Eh
Electronic Energy	-2578.52399704	Eh
One Electron Energy	-4592.88170107	Eh
Two Electron Energy	2014.35770403	Eh
Potential Energy	-1669.88586741	Eh
Kinetic Energy	832.82763005	Eh
Virial Ratio	2.00507981
Dispersion correction	-0.029294513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.45414	-11.96162	0.49252
y	0.64214	-0.57626	0.06588
z	-0.41145	0.31400	-0.09746
μ [Debye]			1.28710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05823736	Eh
Final Single Point Energy	-837.08753188
Nuclear Repulsion	1741.46575967	Eh
Dispersion correction	-0.029294513	Eh

Report data

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