bromobutide_CONF1_gas

Title:	bromobutide_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379662
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_CONF1_gas
Br	1.910018	-1.678178	0.197802
O	-0.319957	1.022906	-1.534297
N	-0.225903	0.591950	0.681321
C	2.820602	1.037930	-0.481920
C	-1.578638	1.036623	1.014864
C	1.684342	0.031753	-0.772480
C	2.900655	1.457969	0.984704
C	2.558074	2.284418	-1.341496
C	4.159479	0.435416	-0.915002
C	0.269535	0.581112	-0.572366
C	-2.606005	0.222531	0.232008
C	-1.700062	2.544879	0.791522
C	-1.773911	0.748821	2.507265
C	-3.717154	0.803032	-0.364509
C	-2.466727	-1.161799	0.157138
C	-4.666040	0.025122	-1.014275
C	-3.410246	-1.940987	-0.489855
C	-4.518714	-1.349611	-1.078686
H	1.737563	-0.250785	-1.824994
H	0.304373	0.146542	1.411601
H	3.722465	2.163058	1.117731
H	3.092230	0.612728	1.646927
H	1.991100	1.958873	1.317534
H	2.442063	2.034185	-2.396571
H	1.665368	2.826732	-1.032710
H	3.404232	2.967187	-1.252032
H	4.945622	1.188163	-0.838203
H	4.456861	-0.410791	-0.296781
H	4.128570	0.098819	-1.953101
H	-1.628073	2.808257	-0.261251
H	-2.645473	2.924378	1.179962
H	-0.900592	3.055186	1.329639
H	-1.658082	-0.312691	2.731938
H	-2.777092	1.037960	2.816029
H	-1.059335	1.312400	3.111905
H	-3.853384	1.875294	-0.343656
H	-1.599429	-1.643385	0.593230
H	-5.519587	0.501915	-1.478354
H	-3.276098	-3.013744	-0.538782
H	-5.256384	-1.955918	-1.587605

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	1.978949
O2	C10	1.211608
N3	C10	1.348075
N3	H20	1.006424
N3	C5	1.462490
C4	C7	1.527687
C4	C8	1.536725
C4	C6	1.545284
C4	C9	1.530743
C5	C13	1.532391
C5	C12	1.529530
C5	C11	1.526791
C6	C10	1.530856
C6	H19	1.091076
C7	H22	1.090721
C7	H21	1.090971
C7	H23	1.090399
C8	H26	1.090945
C8	H25	1.089209
C8	H24	1.090531
C9	H29	1.091743
C9	H28	1.089357
C9	H27	1.091122
C11	C15	1.393332
C11	C14	1.388332
C12	H30	1.087604
C12	H31	1.090278
C12	H32	1.090475
C13	H35	1.092625
C13	H34	1.088719
C13	H33	1.091193
C14	H36	1.081082
C14	C16	1.388425
C15	C17	1.384183
C15	H37	1.083655
C16	C18	1.384104
C16	H38	1.082240
C17	C18	1.387497
C17	H39	1.082219
C18	H40	1.082018

Total SCF energy

	Value	Units
Total Energy	-3289.13705722	Eh
Nuclear Repulsion	1825.10935392	Eh
Electronic Energy	-5114.24641114	Eh
One Electron Energy	-8181.54518414	Eh
Two Electron Energy	3067.29877301	Eh
Potential Energy	-6571.23400849	Eh
Kinetic Energy	3282.09695127	Eh
Virial Ratio	2.00214500
Dispersion correction	-0.022409676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.18028	16.53400	0.35372
y	34.59102	-34.18238	0.40864
z	1.81522	-0.94421	0.87101
μ [Debye]			2.60551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3289.13705722	Eh
Final Single Point Energy	-3289.1594669
Nuclear Repulsion	1825.10935392	Eh
Dispersion correction	-0.022409676	Eh

Report data

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