bromobutide_CONF3_gas

Title:	bromobutide_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379656
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_CONF3_gas
Br	1.427890	-0.251537	-2.080666
O	0.782798	2.524064	0.586513
N	-0.323169	0.551149	0.402094
C	2.908668	-0.015993	0.453132
C	-1.578802	0.893478	1.083682
C	1.959617	0.775076	-0.476568
C	2.287239	-1.288632	1.025122
C	3.290497	0.914430	1.614979
C	4.186658	-0.372507	-0.310151
C	0.727539	1.369251	0.214010
C	-2.507472	-0.296396	0.850738
C	-2.231051	2.138816	0.466966
C	-1.303498	1.148537	2.565394
C	-2.752524	-0.721021	-0.456782
C	-3.140917	-0.971826	1.886709
C	-3.598208	-1.785744	-0.717386
C	-3.993023	-2.038163	1.628075
C	-4.224679	-2.450475	0.327307
H	2.507011	1.630575	-0.875312
H	-0.247424	-0.394989	0.066103
H	3.017541	-1.798508	1.655212
H	1.990142	-1.991641	0.245934
H	1.418857	-1.078815	1.650144
H	4.050075	0.428030	2.228617
H	3.704027	1.859712	1.261587
H	2.445518	1.145474	2.262553
H	4.010065	-1.092232	-1.108534
H	4.648037	0.512944	-0.751737
H	4.913900	-0.814405	0.372810
H	-3.219030	2.283236	0.904838
H	-1.638087	3.031208	0.650402
H	-2.357246	2.028704	-0.609572
H	-2.217399	1.420488	3.094488
H	-0.606443	1.976811	2.673370
H	-0.871602	0.272268	3.050617
H	-2.275182	-0.214741	-1.287648
H	-2.977119	-0.677556	2.913866
H	-3.769899	-2.094960	-1.740046
H	-4.473944	-2.548069	2.452589
H	-4.886839	-3.282272	0.126863

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	1.977321
O2	C10	1.214663
N3	C10	1.344862
N3	H20	1.006879
N3	C5	1.469138
C4	C6	1.546231
C4	C8	1.536675
C4	C7	1.527402
C4	C9	1.530674
C5	C13	1.528502
C5	C12	1.535133
C5	C11	1.527249
C6	H19	1.091107
C6	C10	1.532305
C7	H22	1.090698
C7	H21	1.091022
C7	H23	1.090304
C8	H25	1.090620
C8	H26	1.089368
C8	H24	1.090915
C9	H27	1.089314
C9	H29	1.091142
C9	H28	1.091738
C11	C15	1.389494
C11	C14	1.396412
C12	H31	1.087023
C12	H30	1.090271
C12	H32	1.089488
C13	H35	1.090790
C13	H33	1.090465
C13	H34	1.087926
C14	H36	1.083750
C14	C16	1.384461
C15	H37	1.080961
C15	C17	1.389263
C16	H38	1.082093
C16	C18	1.387702
C17	H39	1.082180
C17	C18	1.384075
C18	H40	1.081906

Total SCF energy

	Value	Units
Total Energy	-3289.13744671	Eh
Nuclear Repulsion	1813.73008028	Eh
Electronic Energy	-5102.86752700	Eh
One Electron Energy	-8158.54102650	Eh
Two Electron Energy	3055.67349950	Eh
Potential Energy	-6571.22557936	Eh
Kinetic Energy	3282.08813264	Eh
Virial Ratio	2.00214781
Dispersion correction	-0.022113431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.48023	10.27244	-0.20779
y	3.07961	-4.02110	-0.94149
z	37.73706	-37.25427	0.48279
μ [Debye]			2.74074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3289.13744671	Eh
Final Single Point Energy	-3289.15956015
Nuclear Repulsion	1813.73008028	Eh
Dispersion correction	-0.022113431	Eh

Report data

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