HALPERIDOL_2

Title:	HALPERIDOL_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285948
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_2
Cl	6.695362	2.949520	-0.097690
F	-6.912419	3.578716	0.345991
O	3.034691	-2.583454	0.330134
O	-2.014458	-0.222174	-0.341860
N	-0.349510	-2.261990	0.130420
C	2.437249	-1.316286	0.066395
C	1.502639	-1.057324	1.253843
C	1.571265	-1.433414	-1.195585
C	0.444549	-2.136661	1.387732
C	0.538466	-2.533272	-1.039410
C	-1.450913	-3.264158	0.248967
C	3.497932	-0.230558	-0.020258
C	-2.614007	-2.990283	-0.700090
C	4.519299	-0.219555	0.928971
C	3.488471	0.764111	-0.990703
C	-3.646423	-1.958576	-0.243708
C	5.503649	0.750950	0.910922
C	4.468038	1.744967	-1.018775
C	-3.202318	-0.509834	-0.236741
C	5.472264	1.734451	-0.066752
C	-4.213716	0.549836	-0.087114
C	-5.568956	0.268342	0.105779
C	-3.793954	1.883259	-0.127216
C	-6.486743	1.288009	0.256956
C	-4.698783	2.912838	0.015824
C	-6.034021	2.594914	0.206452
H	1.033924	-0.077790	1.135196
H	2.083649	-1.029181	2.174888
H	2.193532	-1.665675	-2.060990
H	1.065441	-0.488425	-1.403863
H	-0.255872	-1.900562	2.187711
H	0.895551	-3.108507	1.588069
H	-0.092061	-2.606428	-1.922998
H	1.016238	-3.496314	-0.862282
H	-1.014259	-4.244250	0.059561
H	-1.791816	-3.248906	1.284460
H	-3.139988	-3.937038	-0.826099
H	-2.242868	-2.728798	-1.693198
H	3.844932	-2.660920	-0.176318
H	4.554453	-0.987805	1.691644
H	2.719713	0.795722	-1.750758
H	-4.004805	-2.195569	0.763768
H	-4.522433	-2.041400	-0.888255
H	6.293682	0.748745	1.649136
H	4.454517	2.512616	-1.780025
H	-5.926002	-0.751601	0.146544
H	-2.744843	2.098792	-0.275773
H	-7.538519	1.091240	0.409474
H	-4.395185	3.949845	-0.016932
H	-0.839940	-1.357585	-0.050682

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	1.724331
F2	C26	1.326243
O3	C6	1.425556
O3	H39	0.958637
O4	C19	1.226707
N5	C11	1.493815
N5	C10	1.493519
N5	C9	1.492337
N5	H50	1.044638
C6	C8	1.535005
C6	C7	1.533163
C6	C12	1.520317
C7	C9	1.517382
C7	H27	1.092363
C7	H28	1.089352
C8	C10	1.516823
C8	H30	1.091898
C8	H29	1.090911
C9	H32	1.089964
C9	H31	1.089173
C10	H34	1.089537
C10	H33	1.087954
C11	C13	1.525944
C11	H36	1.090272
C11	H35	1.089551
C12	C14	1.394399
C12	C15	1.389683
C13	C16	1.529244
C13	H38	1.091962
C13	H37	1.090357
C14	C17	1.382444
C14	H40	1.083104
C15	C18	1.386513
C15	H41	1.081514
C16	C19	1.515299
C16	H42	1.095268
C16	H43	1.090731
C17	C20	1.387121
C17	H44	1.081257
C18	C20	1.383809
C18	H45	1.081189
C19	C21	1.472486
C21	C23	1.398508
C21	C22	1.397541
C22	C24	1.380184
C22	H46	1.081401
C23	C25	1.378118
C23	H47	1.081276
C24	C26	1.384019
C24	H48	1.080839
C25	C26	1.385740
C25	H49	1.081031

Total SCF energy

	Value	Units
Total Energy	-1579.85536540	Eh
Nuclear Repulsion	2362.10931926	Eh
Electronic Energy	-3941.96468466	Eh
One Electron Energy	-6831.91693148	Eh
Two Electron Energy	2889.95224682	Eh
Potential Energy	-3153.29245905	Eh
Kinetic Energy	1573.43709364	Eh
Virial Ratio	2.00407914
Dispersion correction	-0.025860773	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-10.93131	8.68627	-2.24503
y	-34.61047	31.16984	-3.44062
z	-0.76781	0.65098	-0.11683
μ [Debye]			10.44667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.8553654	Eh
Final Single Point Energy	-1579.88476628
Nuclear Repulsion	2362.10931926	Eh
Zero point vibrational energy	0.42204547	Eh
Dispersion correction	-0.025860773	Eh


Total enthalpy	-1579.43862707	Eh
Final Gibbs free energy	-1579.51307665	Eh

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