BROMOPRIDE_2

Title:	BROMOPRIDE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286119
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H23BrN3O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

43
BROMOPRIDE_2
Br	1.722139	-2.860414	-0.289964
O	2.179923	3.123626	0.137188
O	-0.354957	3.269257	0.235171
N	-3.548649	-0.287513	0.202578
N	-1.556871	1.419871	0.166230
N	4.291879	-1.142107	-0.263886
C	-3.857885	1.043078	0.723252
C	-3.680137	-1.327872	1.231922
C	-4.303380	-0.625597	-1.008179
C	-2.838536	2.097703	0.249745
C	-3.004762	-2.638359	0.865545
C	-4.053544	0.303846	-2.183169
C	-0.377540	1.966737	0.148500
C	0.840744	1.185398	0.041973
C	2.126123	1.774697	0.036880
C	0.777293	-0.211574	-0.060242
C	3.259116	0.999245	-0.064690
C	3.179754	-0.398987	-0.165818
C	1.894368	-0.989509	-0.160310
C	3.439096	3.795906	0.136201
H	-3.819278	1.004246	1.811355
H	-4.866095	1.372858	0.454004
H	-3.092481	2.504474	-0.729041
H	-2.783282	2.925540	0.953861
H	-3.216602	-0.942282	2.141423
H	-4.738723	-1.506967	1.469196
H	-4.016621	-1.634134	-1.300443
H	-5.379662	-0.654325	-0.781317
H	-1.707973	0.414585	0.060109
H	-3.020795	-3.309344	1.723983
H	-1.961326	-2.477790	0.586086
H	-3.499969	-3.155174	0.045089
H	-4.551566	-0.088698	-3.068845
H	-2.988254	0.381117	-2.409276
H	-4.449402	1.305764	-2.015811
H	-0.179222	-0.716567	-0.062779
H	4.236544	1.457962	-0.067346
H	5.199832	-0.718911	-0.265977
H	4.233310	-2.141729	-0.335236
H	4.039382	3.478750	0.988758
H	3.209671	4.852935	0.223633
H	3.967590	3.610909	-0.798806
H	0.573207	3.576028	0.226560

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Br1	C19	1.883284
O2	C20	1.427403
O2	C15	1.353723
O3	C13	1.305596
O3	H43	0.977584
N4	C8	1.469417
N4	C9	1.466237
N4	C7	1.461917
N5	C10	1.452273
N5	C13	1.300076
N5	H29	1.022102
N6	C18	1.341144
N6	H39	1.003875
N6	H38	1.001737
C7	C10	1.541271
C7	H22	1.094412
C7	H21	1.089480
C8	C11	1.519125
C8	H26	1.099535
C8	H25	1.091209
C9	C12	1.518843
C9	H28	1.100307
C9	H27	1.088483
C10	H23	1.089942
C10	H24	1.088185
C11	H31	1.092080
C11	H30	1.089676
C11	H32	1.088796
C12	H34	1.091759
C12	H35	1.090207
C12	H33	1.089284
C13	C14	1.451225
C14	C15	1.414036
C14	C16	1.402143
C15	C17	1.376705
C16	C19	1.364937
C16	H36	1.081640
C17	C18	1.404129
C17	H37	1.079719
C18	C19	1.414554
C20	H40	1.089855
C20	H42	1.089848
C20	H41	1.085168

Total SCF energy

	Value	Units
Total Energy	-3436.14519767	Eh
Nuclear Repulsion	2051.24272457	Eh
Electronic Energy	-5487.38792223	Eh
One Electron Energy	-8810.94912533	Eh
Two Electron Energy	3323.56120309	Eh
Potential Energy	-6864.10760466	Eh
Kinetic Energy	3427.96240700	Eh
Virial Ratio	2.00238707
Dispersion correction	-0.020577644	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-44.68110	45.56850	0.88739
y	36.78288	-34.66353	2.11935
z	2.31222	-2.08348	0.22874
μ [Debye]			5.86898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3436.14519767	Eh
Final Single Point Energy	-3436.16846479
Nuclear Repulsion	2051.24272457	Eh
Zero point vibrational energy	0.37127501	Eh
Dispersion correction	-0.020577644	Eh


Total enthalpy	-3435.77416653	Eh
Final Gibbs free energy	-3435.84630212	Eh

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