BROMCHLORBUTEROL_R_1

Title:	BROMCHLORBUTEROL_R_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285725
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C12H19BrClN2O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
BROMCHLORBUTEROL_R_1
Br	3.250000	-1.761188	-0.431342
O	-2.032523	0.488920	2.673850
N	-2.831727	-0.057820	0.153624
N	3.139366	1.259532	-1.065378
C	-3.785249	-0.393482	-0.987243
C	-2.348831	-1.140999	1.053354
C	-1.321418	-0.532005	2.005813
C	-4.097723	0.944076	-1.649952
C	-3.063544	-1.325950	-1.950535
C	-5.039100	-1.028381	-0.403615
C	-0.107367	-0.028276	1.250243
C	0.873892	-0.925544	0.842971
C	0.024563	1.306358	0.888172
C	1.102702	1.725599	0.131883
C	1.946646	-0.503217	0.087367
C	2.104677	0.841392	-0.301536
H	-3.258218	0.650869	0.753742
H	-3.200923	-1.528456	1.606031
H	-1.903609	-1.926685	0.449493
H	-1.020581	-1.322343	2.700533
H	-4.771017	0.785024	-2.490119
H	-4.590355	1.631091	-0.959137
H	-3.195586	1.422320	-2.036938
H	-2.872544	-2.306681	-1.516562
H	-2.117674	-0.900259	-2.292110
H	-3.689505	-1.478161	-2.828173
H	-5.764862	-1.171609	-1.202521
H	-4.841821	-2.005821	0.035162
H	-5.502923	-0.389125	0.350039
H	0.814194	-1.970061	1.125165
H	-0.697041	2.044452	1.215462
H	-1.494672	0.872144	3.368246
H	3.914230	0.642409	-1.224099
H	3.293846	2.243591	-1.182264
H	-2.001549	0.391707	-0.245221
Cl	1.231895	3.395938	-0.291962

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	1.884219
O2	C7	1.412173
O2	H32	0.958295
N3	C5	1.524287
N3	C6	1.488617
N3	H35	1.024865
N3	H17	1.021898
N4	C16	1.352360
N4	H33	1.003219
N4	H34	1.002945
C5	C8	1.525085
C5	C9	1.522592
C5	C10	1.521795
C6	C7	1.527622
C6	H18	1.087031
C6	H19	1.086358
C7	C11	1.516097
C7	H20	1.094428
C8	H23	1.091937
C8	H22	1.091742
C8	H21	1.088349
C9	H25	1.092042
C9	H24	1.089333
C9	H26	1.088689
C10	H29	1.091684
C10	H28	1.089419
C10	H27	1.088805
C11	C12	1.390622
C11	C13	1.389154
C12	C15	1.378441
C12	H30	1.083611
C13	C14	1.382071
C13	H31	1.082873
C14	Cl36	1.728111
C14	C16	1.404859
C15	C16	1.408614

Total SCF energy

	Value	Units
Total Energy	-3687.74374204	Eh
Nuclear Repulsion	1772.55399951	Eh
Electronic Energy	-5460.29774155	Eh
One Electron Energy	-8609.10744705	Eh
Two Electron Energy	3148.80970549	Eh
Potential Energy	-7368.17543758	Eh
Kinetic Energy	3680.43169554	Eh
Virial Ratio	2.00198674
Dispersion correction	-0.018536340	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-73.61136	69.50659	-4.10477
y	8.04522	-8.30006	-0.25484
z	0.49870	-0.40051	0.09819
μ [Debye]			10.45656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3687.74374204	Eh
Final Single Point Energy	-3687.76217359
Nuclear Repulsion	1772.55399951	Eh
Zero point vibrational energy	0.30619711	Eh
Dispersion correction	-0.018536340	Eh


Total enthalpy	-3687.43613248	Eh
Final Gibbs free energy	-3687.50174398	Eh

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