BROMPERIDOL_2

Title:	BROMPERIDOL_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286114
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C21H24BrFNO2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

50
BROMPERIDOL_2
Br	6.463529	2.132331	-0.202863
F	-7.082595	4.085266	0.250974
O	2.145248	-3.085235	0.472642
O	-2.593548	-0.207326	-0.301893
N	-1.186102	-2.432318	0.153471
C	1.672304	-1.751312	0.305278
C	0.682142	-1.434367	1.434115
C	0.892473	-1.764094	-1.014885
C	-0.461662	-2.431328	1.457420
C	-0.258203	-2.751510	-0.972598
C	-2.390209	-3.315878	0.165505
C	2.834879	-0.774608	0.223407
C	-3.460220	-2.877245	-0.830424
C	2.841495	0.454589	0.871213
C	3.938628	-1.118056	-0.555984
C	-4.403017	-1.758895	-0.382571
C	3.916617	1.322066	0.747845
C	5.018133	-0.263328	-0.685164
C	-3.809597	-0.368013	-0.283979
C	5.001184	0.959744	-0.031256
C	-4.709117	0.790473	-0.150724
C	-6.095436	0.654208	-0.038610
C	-4.146223	2.070389	-0.122589
C	-6.904265	1.764051	0.101721
C	-4.940644	3.188569	0.009681
C	-6.310828	3.014409	0.121093
H	0.276147	-0.427882	1.313749
H	1.187616	-1.466293	2.400357
H	1.559422	-2.047077	-1.828342
H	0.526414	-0.757597	-1.229407
H	-1.186734	-2.174623	2.228310
H	-0.101774	-3.445046	1.632315
H	-0.834486	-2.721850	-1.895184
H	0.104576	-3.766779	-0.814041
H	-2.048507	-4.328035	-0.048670
H	-2.787744	-3.309320	1.180725
H	-4.075341	-3.754968	-1.030672
H	-3.004637	-2.616716	-1.788062
H	2.885680	-3.083247	1.081483
H	2.010973	0.764361	1.490840
H	3.962433	-2.073442	-1.065667
H	-4.842415	-1.996111	0.592341
H	-5.243987	-1.720813	-1.076086
H	3.908954	2.274069	1.260371
H	5.868522	-0.544605	-1.290859
H	-6.562432	-0.321165	-0.052322
H	-3.073605	2.173907	-0.210762
H	-7.977916	1.679218	0.193165
H	-4.525121	4.186382	0.027740
H	-1.569811	-1.475108	-0.016276

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	C20	1.882249
F2	C26	1.326359
O3	C6	1.425145
O3	H39	0.958609
O4	C19	1.226750
N5	C10	1.493624
N5	C11	1.493552
N5	C9	1.491676
N5	H50	1.045130
C6	C7	1.534649
C6	C8	1.533340
C6	C12	1.520603
C7	C9	1.517485
C7	H27	1.091940
C7	H28	1.090939
C8	C10	1.516850
C8	H30	1.092271
C8	H29	1.089318
C9	H32	1.089831
C9	H31	1.088990
C10	H34	1.089734
C10	H33	1.088185
C11	C13	1.526171
C11	H36	1.090298
C11	H35	1.089538
C12	C15	1.394155
C12	C14	1.389468
C13	C16	1.529753
C13	H38	1.092017
C13	H37	1.090354
C14	C17	1.386947
C14	H40	1.081510
C15	C18	1.382960
C15	H41	1.083100
C16	C19	1.515394
C16	H42	1.095352
C16	H43	1.090708
C17	C20	1.383677
C17	H44	1.081227
C18	C20	1.387007
C18	H45	1.081270
C19	C21	1.472747
C21	C23	1.398509
C21	C22	1.397504
C22	C24	1.380452
C22	H46	1.081492
C23	C25	1.378015
C23	H47	1.081203
C24	C26	1.384174
C24	H48	1.080872
C25	C26	1.385694
C25	H49	1.081026

Total SCF energy

	Value	Units
Total Energy	-3693.85883265	Eh
Nuclear Repulsion	2615.13003368	Eh
Electronic Energy	-6308.98886633	Eh
One Electron Energy	-10283.41566298	Eh
Two Electron Energy	3974.42679665	Eh
Potential Energy	-7378.35159441	Eh
Kinetic Energy	3684.49276176	Eh
Virial Ratio	2.00254202
Dispersion correction	-0.026063319	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-79.74357	75.70649	-4.03708
y	-54.24569	50.65684	-3.58885
z	2.67557	-2.30257	0.37300
μ [Debye]			13.76260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3693.85883265	Eh
Final Single Point Energy	-3693.88813656
Nuclear Repulsion	2615.13003368	Eh
Zero point vibrational energy	0.42142242	Eh
Dispersion correction	-0.026063319	Eh


Total enthalpy	-3693.44234697	Eh
Final Gibbs free energy	-3693.51808659	Eh

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