bromobutide_CONF17_gas

Title:	bromobutide_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379658
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_CONF17_gas
Br	2.575666	-0.469518	1.675061
O	0.657469	1.910259	0.618649
N	-0.691596	0.196493	-0.016822
C	2.635332	0.325693	-1.155674
C	-2.007719	0.802691	0.227513
C	1.685525	-0.162934	-0.043637
C	3.625580	-0.792054	-1.491643
C	3.407421	1.595941	-0.804464
C	1.763526	0.588689	-2.393057
C	0.506737	0.770732	0.237297
C	-3.027779	-0.156624	-0.380468
C	-2.141705	2.150773	-0.493979
C	-2.204971	1.003507	1.730425
C	-4.146874	-0.596775	0.316070
C	-2.865282	-0.584991	-1.699367
C	-5.077528	-1.435633	-0.283094
C	-3.788419	-1.426310	-2.297797
C	-4.903028	-1.854526	-1.590869
H	1.321589	-1.150256	-0.344585
H	-0.699289	-0.795070	-0.187295
H	4.254189	-0.493447	-2.331981
H	3.113905	-1.714212	-1.777105
H	4.285895	-1.020676	-0.655464
H	2.748759	2.428012	-0.569162
H	4.071732	1.443945	0.045749
H	4.028222	1.883146	-1.655208
H	1.091045	1.435261	-2.250943
H	2.399822	0.820613	-3.248099
H	1.162568	-0.283138	-2.663415
H	-1.909264	2.055682	-1.554666
H	-3.170390	2.501520	-0.410849
H	-1.483505	2.901473	-0.064639
H	-3.159863	1.484530	1.944143
H	-1.421096	1.648608	2.121547
H	-2.166745	0.056496	2.269783
H	-4.308849	-0.291165	1.340097
H	-2.007744	-0.250935	-2.271817
H	-5.941143	-1.762569	0.281060
H	-3.639810	-1.744343	-3.321490
H	-5.627485	-2.508929	-2.057063

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	1.959660
O2	C10	1.211062
N3	H20	1.006140
N3	C10	1.352896
N3	C5	1.469475
C4	C8	1.527416
C4	C9	1.536336
C4	C7	1.530629
C4	C6	1.541920
C5	C11	1.526581
C5	C13	1.529045
C5	C12	1.534871
C6	H19	1.094451
C6	C10	1.529770
C7	H23	1.089715
C7	H21	1.091093
C7	H22	1.092554
C8	H24	1.086989
C8	H25	1.089621
C8	H26	1.091625
C9	H28	1.090760
C9	H27	1.090464
C9	H29	1.092852
C11	C14	1.389702
C11	C15	1.396208
C12	H30	1.090013
C12	H31	1.090012
C12	H32	1.086789
C13	H35	1.090504
C13	H33	1.090356
C13	H34	1.087930
C14	H36	1.080863
C14	C16	1.388811
C15	H37	1.083819
C15	C17	1.384961
C16	C18	1.384268
C16	H38	1.082122
C17	C18	1.387613
C17	H39	1.082209
C18	H40	1.081859

Total SCF energy

	Value	Units
Total Energy	-3289.13519788	Eh
Nuclear Repulsion	1776.73489092	Eh
Electronic Energy	-5065.87008880	Eh
One Electron Energy	-8084.72304709	Eh
Two Electron Energy	3018.85295829	Eh
Potential Energy	-6571.23426351	Eh
Kinetic Energy	3282.09906563	Eh
Virial Ratio	2.00214379
Dispersion correction	-0.021359350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.56168	29.62782	-0.93385
y	10.43173	-11.27534	-0.84361
z	-31.99279	31.02406	-0.96874
μ [Debye]			4.03674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3289.13519788	Eh
Final Single Point Energy	-3289.15655723
Nuclear Repulsion	1776.73489092	Eh
Dispersion correction	-0.021359350	Eh

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