bromobutide_CONF5_gas

Title:	bromobutide_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379654
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_CONF5_gas
Br	1.049505	0.908410	-1.999082
O	0.423110	-1.471860	0.573258
N	-0.314610	0.605382	1.051871
C	3.055637	-0.365288	-0.265096
C	-1.556183	0.215860	1.718401
C	1.729067	0.408595	-0.211537
C	2.997458	-1.656036	-1.080956
C	3.440467	-0.686042	1.187896
C	4.139501	0.548094	-0.847452
C	0.555217	-0.272110	0.500377
C	-2.437561	-0.602800	0.778963
C	-2.296268	1.516683	2.048656
C	-1.228622	-0.508965	3.025973
C	-2.569056	-0.214878	-0.552214
C	-3.182920	-1.688070	1.222343
C	-3.414089	-0.893165	-1.413766
C	-4.036045	-2.366956	0.363030
C	-4.156081	-1.973356	-0.958781
H	1.932329	1.368204	0.274450
H	-0.169511	1.587733	0.889655
H	2.770521	-1.461072	-2.129199
H	2.257108	-2.351490	-0.696671
H	3.973227	-2.143768	-1.047144
H	2.760946	-1.401752	1.646833
H	4.440863	-1.119992	1.211407
H	3.465679	0.213621	1.808316
H	3.957679	0.793188	-1.893618
H	4.221868	1.485159	-0.291431
H	5.108906	0.050613	-0.793814
H	-3.244196	1.294983	2.535603
H	-1.709013	2.143425	2.724358
H	-2.519757	2.088627	1.146475
H	-0.769531	-1.478760	2.848395
H	-2.124456	-0.655269	3.629558
H	-0.537969	0.097328	3.612330
H	-1.991108	0.617536	-0.934109
H	-3.101179	-2.029269	2.245080
H	-3.488854	-0.578813	-2.446570
H	-4.601568	-3.212943	0.731541
H	-4.816403	-2.505569	-1.630670

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	1.976597
O2	C10	1.209200
N3	C10	1.353047
N3	H20	1.006172
N3	C5	1.462017
C4	C8	1.536933
C4	C7	1.528085
C4	C6	1.536734
C4	C9	1.532373
C5	C12	1.532623
C5	C13	1.530494
C5	C11	1.526295
C6	C10	1.532353
C6	H19	1.094691
C7	H23	1.091399
C7	H21	1.090103
C7	H22	1.086025
C8	H25	1.090714
C8	H24	1.088399
C8	H26	1.093138
C9	H28	1.092719
C9	H29	1.090922
C9	H27	1.089768
C11	C15	1.389229
C11	C14	1.392769
C12	H31	1.092816
C12	H30	1.088502
C12	H32	1.091328
C13	H35	1.090141
C13	H34	1.090063
C13	H33	1.087566
C14	H36	1.082950
C14	C16	1.384350
C15	H37	1.081244
C15	C17	1.388210
C16	H38	1.082170
C16	C18	1.387219
C17	C18	1.384382
C17	H39	1.082271
C18	H40	1.081994

Total SCF energy

	Value	Units
Total Energy	-3289.13500744	Eh
Nuclear Repulsion	1826.02096980	Eh
Electronic Energy	-5115.15597724	Eh
One Electron Energy	-8183.66999590	Eh
Two Electron Energy	3068.51401866	Eh
Potential Energy	-6571.23314265	Eh
Kinetic Energy	3282.09813521	Eh
Virial Ratio	2.00214402
Dispersion correction	-0.021751318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.71825	3.80278	0.08453
y	-13.30107	14.25257	0.95149
z	33.22647	-32.46191	0.76456
μ [Debye]			3.10998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3289.13500744	Eh
Final Single Point Energy	-3289.15675876
Nuclear Repulsion	1826.0209698	Eh
Dispersion correction	-0.021751318	Eh

Report data

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