bromobutide_CONF9_gas

Title:	bromobutide_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379653
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22BrNO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
bromobutide_CONF9_gas
Br	2.475676	1.428524	1.123492
O	-0.284703	0.929052	-0.996504
N	-0.474175	-0.208657	0.945697
C	2.466972	-0.173975	-1.351206
C	-1.888497	0.071027	1.187859
C	1.722781	0.001054	-0.018050
C	1.738484	-1.291314	-2.114726
C	3.894382	-0.649939	-1.063693
C	2.525045	1.086627	-2.212467
C	0.224721	0.306161	-0.094597
C	-2.723814	-0.445169	0.020775
C	-2.090208	1.561964	1.469020
C	-2.280528	-0.723035	2.439319
C	-2.443685	-1.694350	-0.528008
C	-3.816202	0.256656	-0.471740
C	-3.228166	-2.223546	-1.538650
C	-4.607683	-0.271744	-1.482419
C	-4.318851	-1.513977	-2.020524
H	1.874640	-0.915216	0.561354
H	0.046237	-0.586035	1.720355
H	2.294181	-1.536373	-3.021043
H	0.733028	-1.000453	-2.414157
H	1.670216	-2.207284	-1.522308
H	4.488943	0.107660	-0.553560
H	3.905493	-1.555111	-0.451808
H	4.400439	-0.885068	-2.001206
H	3.058378	1.894525	-1.711317
H	3.068772	0.864250	-3.132526
H	1.536475	1.446804	-2.481918
H	-1.899009	2.171327	0.588366
H	-3.103349	1.764004	1.817509
H	-1.407076	1.878401	2.257754
H	-1.719092	-0.382446	3.313293
H	-2.106166	-1.791599	2.307620
H	-3.339412	-0.586817	2.652323
H	-1.591470	-2.258834	-0.169909
H	-4.059863	1.235100	-0.081965
H	-2.986207	-3.193564	-1.953339
H	-5.449848	0.298152	-1.852747
H	-4.933018	-1.924844	-2.810828

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C6	1.976775
O2	C10	1.208694
N3	H20	1.006647
N3	C10	1.354882
N3	C5	1.461907
C4	C9	1.527829
C4	C6	1.536802
C4	C8	1.531896
C4	C7	1.536914
C5	C12	1.530566
C5	C13	1.533093
C5	C11	1.525221
C6	C10	1.530730
C6	H19	1.094678
C7	H23	1.092987
C7	H21	1.090992
C7	H22	1.088669
C8	H25	1.092640
C8	H26	1.091013
C8	H24	1.089814
C9	H27	1.090089
C9	H29	1.086095
C9	H28	1.091604
C11	C14	1.392870
C11	C15	1.388683
C12	H30	1.087857
C12	H31	1.090284
C12	H32	1.090368
C13	H33	1.093180
C13	H34	1.090677
C13	H35	1.088651
C14	H36	1.083119
C14	C16	1.384506
C15	H37	1.081040
C15	C17	1.388208
C16	H38	1.082334
C16	C18	1.387546
C17	H39	1.082204
C17	C18	1.384241
C18	H40	1.081940

Total SCF energy

	Value	Units
Total Energy	-3289.13495215	Eh
Nuclear Repulsion	1806.17993246	Eh
Electronic Energy	-5095.31488461	Eh
One Electron Energy	-8143.90978487	Eh
Two Electron Energy	3048.59490025	Eh
Potential Energy	-6571.23418719	Eh
Kinetic Energy	3282.09923504	Eh
Virial Ratio	2.00214366
Dispersion correction	-0.021663778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.27869	28.16937	-0.10933
y	-21.80621	20.86845	-0.93777
z	-18.26835	18.91798	0.64963
μ [Debye]			2.91297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3289.13495215	Eh
Final Single Point Energy	-3289.15661593
Nuclear Repulsion	1806.17993246	Eh
Dispersion correction	-0.021663778	Eh

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