bromobutide_CONF15_gas

Title:	bromobutide_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379659
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_CONF15_gas
Br	1.345907	1.796904	-1.542652
O	1.001470	0.503544	2.098448
N	-0.426988	0.008570	0.404589
C	2.601687	-0.683545	-0.578370
C	-1.655530	-0.209098	1.183502
C	1.913648	0.604957	-0.074113
C	3.901196	-0.310674	-1.296578
C	1.731164	-1.524691	-1.509515
C	2.959954	-1.523988	0.657265
C	0.763123	0.384415	0.913689
C	-2.691577	-0.729072	0.189107
C	-2.085604	1.096808	1.852808
C	-1.445818	-1.285919	2.257581
C	-3.941791	-0.142848	0.033255
C	-2.396175	-1.854820	-0.581409
C	-4.869337	-0.663051	-0.860220
C	-3.315874	-2.373420	-1.476934
C	-4.561235	-1.778395	-1.619676
H	2.650665	1.190006	0.478028
H	-0.552808	0.091732	-0.591688
H	3.724859	0.255206	-2.210797
H	4.445717	-1.215316	-1.571439
H	4.554898	0.282746	-0.654301
H	1.454530	-0.989481	-2.418017
H	2.281920	-2.416171	-1.813661
H	0.818618	-1.863280	-1.019564
H	3.539386	-0.955747	1.385656
H	2.078231	-1.912013	1.167287
H	3.561562	-2.379951	0.347952
H	-2.989676	0.953929	2.445585
H	-1.304982	1.441241	2.526936
H	-2.271680	1.881417	1.118811
H	-0.757972	-0.949879	3.029255
H	-1.053044	-2.206129	1.825225
H	-2.402245	-1.521689	2.724418
H	-4.211767	0.732421	0.606895
H	-1.433221	-2.340887	-0.479490
H	-5.836008	-0.187235	-0.960823
H	-3.060101	-3.246650	-2.062621
H	-5.283042	-2.182013	-2.317232

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	1.974759
O2	C10	1.214354
N3	H20	1.007628
N3	C10	1.347890
N3	C5	1.470850
C4	C6	1.545286
C4	C7	1.530875
C4	C9	1.536715
C4	C8	1.527209
C5	C11	1.527281
C5	C12	1.529158
C5	C13	1.535307
C6	H19	1.091025
C6	C10	1.532351
C7	H23	1.091784
C7	H21	1.089546
C7	H22	1.091068
C8	H26	1.089695
C8	H25	1.091134
C8	H24	1.090116
C9	H27	1.090501
C9	H28	1.090010
C9	H29	1.090999
C11	C14	1.389598
C11	C15	1.395803
C12	H32	1.090407
C12	H30	1.090479
C12	H31	1.087407
C13	H34	1.089949
C13	H35	1.090081
C13	H33	1.086985
C14	H36	1.080762
C14	C16	1.388975
C15	H37	1.083480
C15	C17	1.384470
C16	H38	1.082116
C16	C18	1.384085
C17	H39	1.082118
C17	C18	1.387571
C18	H40	1.081895

Total SCF energy

	Value	Units
Total Energy	-3289.13730471	Eh
Nuclear Repulsion	1810.19474677	Eh
Electronic Energy	-5099.33205148	Eh
One Electron Energy	-8151.42163376	Eh
Two Electron Energy	3052.08958228	Eh
Potential Energy	-6571.22483651	Eh
Kinetic Energy	3282.08753180	Eh
Virial Ratio	2.00214795
Dispersion correction	-0.022229430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.88363	12.44942	-0.43421
y	-33.20421	32.47117	-0.73304
z	19.21861	-19.83496	-0.61634
μ [Debye]			2.67285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3289.13730471	Eh
Final Single Point Energy	-3289.15953414
Nuclear Repulsion	1810.19474677	Eh
Dispersion correction	-0.022229430	Eh

Report data

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