dodemorph_cis_CONF4_gas

Title:	dodemorph_cis_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438128
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_CONF4_gas
O	-4.304226	0.244648	-0.096861
N	-1.505050	0.009603	-0.044164
C	-0.143789	-0.493027	0.112553
C	-0.040092	-1.817534	0.896135
C	0.755663	0.613585	0.666955
C	-2.289279	-0.676406	-1.044590
C	-2.263644	0.154850	1.178806
C	-3.585352	0.082334	-1.298009
C	-3.557646	0.906610	0.898473
C	1.062388	-2.793702	0.466182
C	0.923117	1.774998	-0.309382
C	2.509997	-2.373022	0.745939
C	2.059715	2.743644	0.024140
C	3.183159	-1.581750	-0.376464
C	3.442957	2.100481	0.153868
C	4.451114	-0.862685	0.084893
C	3.925283	1.364572	-1.100635
C	4.943121	0.250301	-0.842605
C	-4.483879	-0.631112	-2.285454
C	-4.427274	1.023579	2.132259
H	0.202727	-0.696354	-0.909132
H	-0.988144	-2.353723	0.789255
H	0.060276	-1.612374	1.967864
H	1.725294	0.178946	0.909987
H	0.368276	0.979414	1.623718
H	-2.535540	-1.717426	-0.764274
H	-1.717301	-0.721547	-1.975448
H	-1.682950	0.720467	1.910706
H	-2.514279	-0.814534	1.644888
H	-3.313296	1.071987	-1.699710
H	-3.284876	1.914666	0.545406
H	0.944865	-3.023649	-0.598727
H	0.869590	-3.734512	0.988120
H	-0.015702	2.327975	-0.374504
H	1.079034	1.366895	-1.313349
H	3.111639	-3.262591	0.952474
H	2.536606	-1.789233	1.672746
H	1.830891	3.264164	0.959258
H	2.089688	3.518681	-0.747925
H	2.475585	-0.859877	-0.786805
H	3.416790	-2.254707	-1.207479
H	3.431378	1.422167	1.009342
H	4.169510	2.873583	0.418695
H	5.253904	-1.592958	0.220963
H	4.275875	-0.446209	1.081543
H	4.362907	2.087860	-1.794151
H	3.074086	0.941908	-1.637994
H	5.853836	0.680506	-0.414806
H	5.238585	-0.180923	-1.803882
H	-5.400363	-0.066819	-2.455146
H	-3.979833	-0.747210	-3.245330
H	-4.758563	-1.622648	-1.923313
H	-4.702736	0.039961	2.514748
H	-3.899390	1.559248	2.921716
H	-5.344084	1.569851	1.912596

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	1.409349
O1	C8	1.409213
N2	C7	1.446450
N2	C3	1.459530
N2	C6	1.444464
C3	C5	1.530021
C3	H21	1.097841
C3	C4	1.542424
C4	H23	1.095795
C4	H22	1.094406
C4	C10	1.534023
C5	H24	1.090027
C5	C11	1.526485
C5	H25	1.095123
C6	H27	1.093478
C6	H26	1.105868
C6	C8	1.523060
C7	H28	1.092156
C7	C9	1.522554
C7	H29	1.104425
C8	H30	1.102176
C8	C19	1.513738
C9	H31	1.102378
C9	C20	1.513989
C10	C12	1.533234
C10	H33	1.093030
C10	H32	1.095773
C11	C13	1.530153
C11	H35	1.094901
C11	H34	1.091515
C12	H37	1.095668
C12	H36	1.093601
C12	C14	1.529394
C13	H38	1.094416
C13	C15	1.530963
C13	H39	1.094379
C14	H41	1.094550
C14	H40	1.090936
C14	C16	1.528926
C15	H42	1.091824
C15	H43	1.093480
C15	C17	1.532311
C16	H44	1.093748
C16	H45	1.094291
C16	C18	1.530053
C17	H46	1.093446
C17	C18	1.531069
C17	H47	1.091758
C18	H48	1.094299
C18	H49	1.094215
C19	H51	1.090368
C19	H50	1.089571
C19	H52	1.090753
C20	H54	1.090342
C20	H55	1.089590
C20	H53	1.090725

Total SCF energy

	Value	Units
Total Energy	-837.05984111	Eh
Nuclear Repulsion	1749.80590919	Eh
Electronic Energy	-2586.86575030	Eh
One Electron Energy	-4609.60994896	Eh
Two Electron Energy	2022.74419865	Eh
Potential Energy	-1669.88688394	Eh
Kinetic Energy	832.82704283	Eh
Virial Ratio	2.00508245
Dispersion correction	-0.029487788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.40067	-10.91852	0.48215
y	-0.97178	0.86914	-0.10265
z	0.42861	-0.41524	0.01336
μ [Debye]			1.25344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05984111	Eh
Final Single Point Energy	-837.0893289
Nuclear Repulsion	1749.80590919	Eh
Dispersion correction	-0.029487788	Eh

Report data

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