CLOPERASTINE_R

Title:	CLOPERASTINE_R
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286065
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C20H25ClNO
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

48
CLOPERASTINE_R
Cl	0.808981	5.049943	-0.306931
O	-0.260591	-1.321383	0.003039
N	2.176471	-2.062194	-0.234232
C	3.211053	-2.233144	-1.300590
C	2.803017	-1.844443	1.108227
C	4.129352	-1.024984	-1.354030
C	3.706962	-0.625156	1.080852
C	4.774829	-0.749615	-0.000132
C	1.150636	-3.147949	-0.233496
C	-0.106848	-2.640251	0.459625
C	-1.228849	-0.514949	0.692027
C	-0.796046	0.913280	0.455198
C	-2.639176	-0.850494	0.268364
C	0.136568	1.482262	1.316385
C	-1.240654	1.650099	-0.634228
C	-3.684300	-0.620272	1.155270
C	-2.917124	-1.359598	-0.994214
C	0.634599	2.754123	1.092499
C	-0.749414	2.923253	-0.873560
C	-4.991338	-0.888266	0.783338
C	-4.225645	-1.633838	-1.364959
C	0.191064	3.466261	-0.012033
C	-5.264219	-1.397296	-0.478158
H	2.681332	-2.380001	-2.240551
H	3.757574	-3.148312	-1.065471
H	3.355464	-2.754995	1.346778
H	1.995856	-1.727944	1.828521
H	3.557179	-0.152108	-1.682810
H	4.883136	-1.207176	-2.119747
H	4.156427	-0.514573	2.067587
H	3.097576	0.268788	0.912667
H	5.369175	0.161691	-0.047739
H	5.463035	-1.561188	0.253029
H	1.564988	-4.033255	0.245687
H	0.936444	-3.375723	-1.276320
H	-0.009513	-2.662386	1.551179
H	-0.954337	-3.276260	0.188898
H	-1.130549	-0.725236	1.764157
H	0.468489	0.931135	2.190203
H	-1.985532	1.234973	-1.301001
H	-3.476268	-0.223995	2.142938
H	-2.108006	-1.539464	-1.691529
H	1.347878	3.200739	1.771774
H	-1.098006	3.498155	-1.720415
H	-5.798017	-0.704410	1.480805
H	-4.433785	-2.030863	-2.350111
H	-6.284639	-1.611310	-0.767597
H	1.622526	-1.218517	-0.435244

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	C22	1.725351
O2	C11	1.436163
O2	C10	1.404108
N3	C5	1.497388
N3	C4	1.495561
N3	C9	1.493721
N3	H48	1.029102
C4	C6	1.518479
C4	H25	1.091558
C4	H24	1.088898
C5	C7	1.518067
C5	H26	1.091425
C5	H27	1.088074
C6	C8	1.524962
C6	H28	1.094254
C6	H29	1.089820
C7	C8	1.524584
C7	H31	1.094885
C7	H30	1.089905
C8	H33	1.093786
C8	H32	1.089033
C9	C10	1.522971
C9	H35	1.088688
C9	H34	1.088609
C10	H36	1.096109
C10	H37	1.093635
C11	C12	1.511041
C11	C13	1.510332
C11	H38	1.096971
C12	C14	1.391098
C12	C15	1.388318
C13	C16	1.389924
C13	C17	1.389441
C14	C18	1.384121
C14	H39	1.085113
C15	C19	1.385467
C15	H40	1.082478
C16	C20	1.385100
C16	H41	1.084344
C17	C21	1.387403
C17	H42	1.083177
C18	C22	1.387031
C18	H43	1.081502
C19	C22	1.386213
C19	H44	1.081292
C20	C23	1.387425
C20	H45	1.082125
C21	C23	1.386003
C21	H46	1.082347
C23	H47	1.082051

Total SCF energy

	Value	Units
Total Energy	-1367.22702710	Eh
Nuclear Repulsion	2050.41555255	Eh
Electronic Energy	-3417.64257965	Eh
One Electron Energy	-5918.23249062	Eh
Two Electron Energy	2500.58991097	Eh
Potential Energy	-2728.80523667	Eh
Kinetic Energy	1361.57820957	Eh
Virial Ratio	2.00414873
Dispersion correction	-0.025218968	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	15.73622	-12.78016	2.95606
y	-32.59363	28.84378	-3.74985
z	1.32824	-1.27710	0.05114
μ [Debye]			12.13752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1367.2270271	Eh
Final Single Point Energy	-1367.25494485
Nuclear Repulsion	2050.41555255	Eh
Zero point vibrational energy	0.42063134	Eh
Dispersion correction	-0.025218968	Eh


Total enthalpy	-1366.81270899	Eh
Final Gibbs free energy	-1366.88265509	Eh

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