BROMBUTEROL_R_1

Title:	BROMBUTEROL_R_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286130
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C12H19Br2N2O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
BROMBUTEROL_R_1
Br	1.893988	3.036937	-0.210856
Br	3.390225	-2.452717	-0.090135
O	-2.108416	-0.060715	2.059593
N	-3.924043	-0.775307	0.333820
N	3.737749	0.583402	-0.492865
C	-5.081321	-0.208200	-0.487185
C	-2.526481	-0.592006	-0.160437
C	-1.562452	-0.832658	0.996904
C	-6.345807	-0.663365	0.233020
C	-4.969268	1.310421	-0.484231
C	-5.003480	-0.787503	-1.891967
C	-0.156724	-0.454524	0.623533
C	0.818462	-1.429261	0.469433
C	0.189847	0.876140	0.412834
C	1.474202	1.216283	0.052953
C	2.103314	-1.087323	0.102376
C	2.484776	0.248631	-0.122707
H	-4.097508	-1.769630	0.474167
H	-2.339654	-1.274896	-0.984801
H	-2.432173	0.432996	-0.509799
H	-1.579556	-1.896778	1.265586
H	-7.219638	-0.285528	-0.294453
H	-6.425990	-1.752180	0.260074
H	-6.387884	-0.282025	1.254936
H	-4.101218	1.668279	-1.036088
H	-4.930809	1.710110	0.530704
H	-5.851558	1.726274	-0.967938
H	-5.871187	-0.454910	-2.459237
H	-4.115935	-0.452033	-2.427699
H	-5.019222	-1.879299	-1.881904
H	0.584153	-2.472708	0.640496
H	-0.540689	1.663888	0.549044
H	-1.486531	-0.018972	2.787716
H	4.453647	-0.116867	-0.536602
H	4.000552	1.547627	-0.569234
H	-3.934687	-0.351616	1.268187

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	C15	1.886954
Br2	C16	1.886134
O3	C8	1.422421
O3	H33	0.958461
N4	C6	1.528055
N4	C7	1.493676
N4	H36	1.025997
N4	H18	1.019051
N5	C17	1.348714
N5	H34	1.002397
N5	H35	1.002311
C6	C9	1.524728
C6	C10	1.522752
C6	C11	1.521533
C7	C8	1.525354
C7	H20	1.087004
C7	H19	1.086655
C8	C12	1.502818
C8	H21	1.097649
C9	H23	1.092099
C9	H24	1.091560
C9	H22	1.088379
C10	H26	1.091478
C10	H25	1.089091
C10	H27	1.088734
C11	H30	1.091956
C11	H29	1.089626
C11	H28	1.088728
C12	C14	1.391105
C12	C13	1.387388
C13	C16	1.379310
C13	H31	1.083026
C14	C15	1.376510
C14	H32	1.082951
C15	C17	1.410130
C16	C17	1.407462

Total SCF energy

	Value	Units
Total Energy	-5801.74455202	Eh
Nuclear Repulsion	1985.68482705	Eh
Electronic Energy	-7787.42937906	Eh
One Electron Energy	-11981.65667492	Eh
Two Electron Energy	4194.22729585	Eh
Potential Energy	-11592.68183861	Eh
Kinetic Energy	5790.93728659	Eh
Virial Ratio	2.00186624
Dispersion correction	-0.017338237	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-102.64416	96.53170	-6.11246
y	-9.40214	8.35278	-1.04936
z	0.35231	-0.17975	0.17256
μ [Debye]			15.77004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-5801.74455202	Eh
Final Single Point Energy	-5801.76376466
Nuclear Repulsion	1985.68482705	Eh
Zero point vibrational energy	0.30513913	Eh
Dispersion correction	-0.017338237	Eh


Total enthalpy	-5801.43821168	Eh
Final Gibbs free energy	-5801.50551937	Eh

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