BROMOPRIDE_4

Title:	BROMOPRIDE_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286117
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_4
Br	3.786242	-2.200158	-0.078504
O	0.734049	2.989913	0.117065
O	-1.213098	-0.639720	-0.460513
N	-3.744779	-0.717047	0.107561
N	-1.505515	1.569839	-0.169939
N	4.902852	0.660319	0.283069
C	-3.808100	0.744583	0.399018
C	-4.085006	-1.565407	1.289407
C	-4.418133	-1.140314	-1.170312
C	-2.908840	1.557935	-0.529733
C	-5.525626	-1.483534	1.749957
C	-5.712847	-0.432290	-1.518987
C	-0.712455	0.482619	-0.258337
C	0.741598	0.630806	-0.099442
C	1.449224	1.839491	0.075375
C	1.487459	-0.550030	-0.138791
C	2.824104	1.833739	0.198327
C	3.560999	0.640465	0.156889
C	2.850398	-0.562724	-0.015318
C	1.410530	4.229088	0.267805
H	-3.484370	0.882108	1.429958
H	-4.839015	1.079463	0.319072
H	-3.031010	1.224146	-1.564343
H	-3.252373	2.590022	-0.493606
H	-3.820529	-2.586155	1.014865
H	-3.403092	-1.258188	2.082602
H	-3.681787	-0.996167	-1.960500
H	-4.574779	-2.214105	-1.080302
H	-1.041005	2.455902	-0.048970
H	-5.633177	-2.077514	2.656255
H	-6.216761	-1.889434	1.012950
H	-5.826726	-0.464256	1.991814
H	-6.133406	-0.916549	-2.399300
H	-5.558884	0.615372	-1.775174
H	-6.456610	-0.489867	-0.726419
H	0.951268	-1.478152	-0.276245
H	3.365618	2.758369	0.331204
H	5.399107	1.523282	0.385846
H	5.429830	-0.191809	0.236224
H	1.948583	4.266818	1.216144
H	0.639439	4.993845	0.260663
H	2.097786	4.400748	-0.561895
H	-2.708860	-0.856241	-0.086875

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	1.887058
O2	C20	1.419825
O2	C15	1.355243
O3	C13	1.245457
N4	C9	1.505164
N4	C8	1.494065
N4	C7	1.491750
N4	H43	1.063160
N5	C10	1.448763
N5	C13	1.348631
N5	H29	1.007725
N6	C18	1.347919
N6	H39	1.003007
N6	H38	1.000768
C7	C10	1.527347
C7	H21	1.089289
C7	H22	1.086886
C8	C11	1.514660
C8	H26	1.090206
C8	H25	1.089609
C9	C12	1.516297
C9	H27	1.089670
C9	H28	1.088883
C10	H23	1.093965
C10	H24	1.088358
C11	H32	1.089993
C11	H30	1.088924
C11	H31	1.088853
C12	H34	1.089464
C12	H33	1.089187
C12	H35	1.088422
C13	C14	1.470196
C14	C15	1.411458
C14	C16	1.397222
C15	C17	1.380379
C16	C19	1.368579
C16	H36	1.080650
C17	C18	1.403080
C17	H37	1.079738
C18	C19	1.407932
C20	H40	1.090996
C20	H42	1.090958
C20	H41	1.086041

Total SCF energy

	Value	Units
Total Energy	-3436.16761380	Eh
Nuclear Repulsion	1999.76547270	Eh
Electronic Energy	-5435.93308650	Eh
One Electron Energy	-8709.91451330	Eh
Two Electron Energy	3273.98142680	Eh
Potential Energy	-6864.14821024	Eh
Kinetic Energy	3427.98059644	Eh
Virial Ratio	2.00238829
Dispersion correction	-0.020590193	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-84.96852	80.70013	-4.26838
y	32.23999	-30.30722	1.93277
z	2.63270	-2.20690	0.42580
μ [Debye]			11.95888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3436.1676138	Eh
Final Single Point Energy	-3436.19076972
Nuclear Repulsion	1999.7654727	Eh
Zero point vibrational energy	0.37286865	Eh
Dispersion correction	-0.020590193	Eh


Total enthalpy	-3435.79512473	Eh
Final Gibbs free energy	-3435.8665621	Eh

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