HALPERIDOL_3

Title:	HALPERIDOL_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285947
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C21H24ClFNO2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

50
HALPERIDOL_3
Cl	8.505303	0.365815	0.033106
F	-7.529053	2.834388	-0.093588
O	2.028914	1.298753	-1.137534
O	-4.091906	-2.278642	-1.225831
N	-0.135319	-0.667879	0.699956
C	2.473281	0.268709	-0.253516
C	1.852860	-1.064367	-0.684003
C	1.906962	0.634745	1.120847
C	0.334651	-1.002108	-0.639895
C	0.387920	0.626456	1.128795
C	-1.567538	-0.729219	0.816051
C	3.996124	0.247281	-0.204112
C	-2.088735	-2.159887	0.882593
C	4.736990	-0.924686	-0.103716
C	4.684272	1.459202	-0.225070
C	-3.622162	-2.208001	1.035135
C	6.121413	-0.895336	-0.029537
C	6.064944	1.504615	-0.153302
C	-4.317013	-1.625479	-0.134743
C	6.779356	0.321117	-0.055286
C	-5.171289	-0.480125	-0.119805
C	-5.165050	0.392788	0.984666
C	-6.018887	-0.191884	-1.210452
C	-5.949745	1.520401	0.994310
C	-6.819968	0.919785	-1.204904
C	-6.767188	1.765774	-0.100099
H	2.180167	-1.861727	-0.015999
H	2.183796	-1.320617	-1.693254
H	2.270655	1.622877	1.404654
H	2.282545	-0.081835	1.853463
H	-0.063674	-1.975661	-0.928417
H	-0.028837	-0.263308	-1.372728
H	0.032630	0.818819	2.143008
H	0.013768	1.436995	0.484001
H	-1.853670	-0.212041	1.736926
H	-2.067241	-0.182904	-0.012809
H	-1.648129	-2.665181	1.741016
H	-1.804480	-2.726981	-0.002931
H	2.506787	1.217661	-1.964327
H	4.248330	-1.889003	-0.082989
H	4.128737	2.384895	-0.304779
H	-3.945287	-1.731493	1.955752
H	-3.941249	-3.253636	1.078334
H	6.687322	-1.813737	0.045086
H	6.587867	2.450964	-0.172507
H	-4.517226	0.203217	1.827866
H	-6.099978	-0.861088	-2.060154
H	-5.946543	2.210873	1.825806
H	-7.490701	1.147522	-2.021277
H	-4.485586	-1.873588	-2.008380

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.728787
F2	C26	1.312409
O3	C6	1.428265
O3	H39	0.958397
O4	C19	1.291421
O4	H50	0.965109
N5	C10	1.460474
N5	C9	1.458692
N5	C11	1.438225
C6	C7	1.532101
C6	C8	1.530873
C6	C12	1.523795
C7	C9	1.520125
C7	H28	1.092598
C7	H27	1.090478
C8	C10	1.519085
C8	H30	1.091456
C8	H29	1.090515
C9	H32	1.102267
C9	H31	1.090740
C10	H34	1.101237
C10	H33	1.091725
C11	C13	1.524101
C11	H36	1.111383
C11	H35	1.094237
C12	C15	1.393822
C12	C14	1.390133
C13	C16	1.541747
C13	H38	1.089288
C13	H37	1.089195
C14	C17	1.386720
C14	H40	1.081261
C15	C18	1.383282
C15	H41	1.082534
C16	C19	1.480123
C16	H43	1.094091
C16	H42	1.085820
C17	C20	1.383224
C17	H44	1.081333
C18	C20	1.385878
C18	H45	1.081385
C19	C21	1.428932
C21	C23	1.411034
C21	C22	1.407790
C22	C24	1.373809
C22	H46	1.080092
C23	C25	1.370244
C23	H47	1.084621
C24	C26	1.387859
C24	H48	1.080809
C25	C26	1.392508
C25	H49	1.080838

Total SCF energy

	Value	Units
Total Energy	-1579.78816563	Eh
Nuclear Repulsion	2299.91423633	Eh
Electronic Energy	-3879.70240196	Eh
One Electron Energy	-6708.50657651	Eh
Two Electron Energy	2828.80417455	Eh
Potential Energy	-3153.17651470	Eh
Kinetic Energy	1573.38834907	Eh
Virial Ratio	2.00406754
Dispersion correction	-0.024693203	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.37558	6.93704	-8.43854
y	-12.48567	11.01363	-1.47204
z	3.41333	-3.95523	-0.54190
μ [Debye]			21.81648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.78816563	Eh
Final Single Point Energy	-1579.81668534
Nuclear Repulsion	2299.91423633	Eh
Zero point vibrational energy	0.41951346	Eh
Dispersion correction	-0.024693203	Eh


Total enthalpy	-1579.37265564	Eh
Final Gibbs free energy	-1579.4488909	Eh

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