BROMPERIDOL_1

Title:	BROMPERIDOL_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286115
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_1
Br	-7.992482	-0.648232	-0.361618
F	9.802557	-1.607230	0.543397
O	-1.562148	-0.219801	1.820127
O	3.690518	-0.637773	-0.420190
N	0.655591	1.540952	-0.091229
C	-1.950713	0.316674	0.559313
C	-1.015793	-0.244099	-0.522914
C	-1.689653	1.824418	0.672920
C	0.433256	0.056950	-0.198347
C	-0.232271	2.127476	0.964645
C	2.102452	1.871693	0.123875
C	-3.424046	0.053791	0.291841
C	2.888873	1.836119	-1.181518
C	-3.905918	-0.400151	-0.929676
C	-4.338128	0.292789	1.317333
C	4.369639	1.570261	-0.949169
C	-5.262459	-0.609410	-1.129656
C	-5.692538	0.086045	1.131547
C	4.627270	0.129885	-0.521702
C	-6.151279	-0.364277	-0.097900
C	6.017097	-0.297500	-0.245545
C	7.102086	0.572921	-0.353960
C	6.241411	-1.622680	0.133342
C	8.386475	0.137336	-0.088774
C	7.516906	-2.073884	0.401417
C	8.569737	-1.181446	0.285778
H	-1.270394	0.167178	-1.502984
H	-1.127952	-1.326664	-0.595249
H	-2.291221	2.238536	1.481036
H	-2.010392	2.318236	-0.248118
H	1.121962	-0.328940	-0.945350
H	0.715864	-0.357440	0.767501
H	-0.042400	3.199484	0.988095
H	0.080683	1.690404	1.911954
H	2.142526	2.861048	0.578096
H	2.474961	1.143875	0.841339
H	2.762516	2.782970	-1.709584
H	2.503499	1.046151	-1.827856
H	-1.991243	-1.067290	1.949732
H	-3.236861	-0.608037	-1.753659
H	-3.988548	0.635750	2.283520
H	4.783489	2.251649	-0.200880
H	4.928180	1.762387	-1.867381
H	-5.622693	-0.966085	-2.084637
H	-6.389310	0.272785	1.937002
H	6.959868	1.604068	-0.649170
H	5.396191	-2.292977	0.211262
H	9.240294	0.795496	-0.167456
H	7.711919	-3.095934	0.694947
H	0.377177	1.954873	-0.981121

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	1.881544
F2	C26	1.329475
O3	C6	1.424233
O3	H39	0.958727
O4	C19	1.215363
N5	C9	1.504383
N5	C11	1.499689
N5	C10	1.499059
N5	H50	1.020173
C6	C7	1.536150
C6	C8	1.534389
C6	C12	1.520315
C7	C9	1.515162
C7	H27	1.092935
C7	H28	1.090761
C8	C10	1.516875
C8	H30	1.093179
C8	H29	1.089233
C9	H32	1.088324
C9	H31	1.086849
C10	H34	1.089205
C10	H33	1.088945
C11	C13	1.524393
C11	H35	1.089379
C11	H36	1.087767
C12	C15	1.394382
C12	C14	1.389377
C13	C16	1.522279
C13	H37	1.091488
C13	H38	1.091016
C14	C17	1.387078
C14	H40	1.081574
C15	C18	1.382637
C15	H41	1.083211
C16	C19	1.524397
C16	H42	1.093388
C16	H43	1.091785
C17	C20	1.383695
C17	H44	1.081191
C18	C20	1.387362
C18	H45	1.081259
C19	C21	1.480047
C21	C23	1.396415
C21	C22	1.395202
C22	C24	1.381924
C22	H46	1.081961
C23	C25	1.379252
C23	H47	1.081557
C24	C26	1.383134
C24	H48	1.080913
C25	C26	1.385017
C25	H49	1.081100

Total SCF energy

	Value	Units
Total Energy	-3693.84554545	Eh
Nuclear Repulsion	2530.42290372	Eh
Electronic Energy	-6224.26844917	Eh
One Electron Energy	-10114.28590372	Eh
Two Electron Energy	3890.01745455	Eh
Potential Energy	-7378.32013321	Eh
Kinetic Energy	3684.47458776	Eh
Virial Ratio	2.00254336
Dispersion correction	-0.024955090	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	89.60094	-87.16387	2.43706
y	23.40615	-20.80676	2.59939
z	2.11052	-2.46753	-0.35701
μ [Debye]			9.10218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3693.84554545	Eh
Final Single Point Energy	-3693.87390848
Nuclear Repulsion	2530.42290372	Eh
Zero point vibrational energy	0.42153686	Eh
Dispersion correction	-0.024955090	Eh


Total enthalpy	-3693.42784863	Eh
Final Gibbs free energy	-3693.50370869	Eh

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