bromobutide_CONF2_gas

Title:	bromobutide_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379657
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_CONF2_gas
Br	2.653476	0.560341	1.498437
O	-0.035091	-1.793373	0.033934
N	-0.416741	0.328804	0.712020
C	2.061523	0.419112	-1.385083
C	-1.816507	0.147045	1.093541
C	1.824316	-0.334095	-0.058172
C	3.562126	0.457172	-1.683593
C	1.512109	1.844756	-1.396159
C	1.369243	-0.392728	-2.491014
C	0.365508	-0.672050	0.255455
C	-2.612119	-0.347973	-0.110531
C	-2.343279	1.530544	1.489800
C	-1.913734	-0.775586	2.310230
C	-2.475481	0.305818	-1.333018
C	-3.511803	-1.401816	-0.029554
C	-3.207395	-0.084865	-2.441081
C	-4.251900	-1.794841	-1.136658
C	-4.102751	-1.140771	-2.347222
H	2.334700	-1.296480	-0.117403
H	0.025093	1.185991	1.001455
H	3.998980	-0.543130	-1.664873
H	4.111655	1.076283	-0.975216
H	3.732105	0.869584	-2.679379
H	0.431178	1.871506	-1.260530
H	1.971409	2.471787	-0.631196
H	1.724120	2.307392	-2.361269
H	0.284141	-0.405740	-2.387257
H	1.602002	0.047141	-3.461999
H	1.708983	-1.429024	-2.505976
H	-3.394983	1.466366	1.763875
H	-1.797293	1.924856	2.350430
H	-2.259394	2.245890	0.670845
H	-1.282170	-0.387571	3.109849
H	-1.588202	-1.787837	2.080847
H	-2.934371	-0.816852	2.691828
H	-1.778062	1.129560	-1.428496
H	-3.637510	-1.944668	0.896692
H	-3.077012	0.435328	-3.381167
H	-4.940422	-2.625192	-1.049434
H	-4.674636	-1.451670	-3.211391

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	1.977512
O2	C10	1.211163
N3	C10	1.349842
N3	H20	1.006856
N3	C5	1.462169
C4	C7	1.530479
C4	C8	1.527887
C4	C6	1.544112
C4	C9	1.536691
C5	C11	1.525723
C5	C12	1.532508
C5	C13	1.530044
C6	H19	1.090956
C6	C10	1.529933
C7	H23	1.091131
C7	H22	1.089531
C7	H21	1.091694
C8	H24	1.089735
C8	H26	1.091063
C8	H25	1.090547
C9	H28	1.091088
C9	H27	1.090129
C9	H29	1.090668
C11	C14	1.393050
C11	C15	1.388011
C12	H32	1.090616
C12	H30	1.088723
C12	H31	1.092825
C13	H34	1.087768
C13	H35	1.090422
C13	H33	1.090330
C14	H36	1.083541
C14	C16	1.384245
C15	H37	1.080936
C15	C17	1.388485
C16	H38	1.082295
C16	C18	1.387591
C17	C18	1.384022
C17	H39	1.082198
C18	H40	1.081896

Total SCF energy

	Value	Units
Total Energy	-3289.13652812	Eh
Nuclear Repulsion	1827.29987826	Eh
Electronic Energy	-5116.43640637	Eh
One Electron Energy	-8185.86609451	Eh
Two Electron Energy	3069.42968813	Eh
Potential Energy	-6571.24171658	Eh
Kinetic Energy	3282.10518846	Eh
Virial Ratio	2.00214233
Dispersion correction	-0.023131149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.84056	33.61997	-0.22059
y	-1.08527	1.99910	0.91383
z	-25.91316	25.69468	-0.21847
μ [Debye]			2.45316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3289.13652812	Eh
Final Single Point Energy	-3289.15965926
Nuclear Repulsion	1827.29987826	Eh
Dispersion correction	-0.023131149	Eh

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