CHLORPROMAZINE_2

Title:	CHLORPROMAZINE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285688
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H20ClN2S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

41
CHLORPROMAZINE_2
Cl	3.370412	-2.483159	-0.935537
S	-1.502290	0.211068	1.921514
N	-0.969742	0.218814	-1.054890
N	2.284028	1.656241	0.266979
C	-0.804801	1.678629	-1.184492
C	0.590826	2.172652	-1.581249
C	1.457101	2.696419	-0.437863
C	-0.009600	-0.469382	-0.262870
C	-2.321115	-0.092343	-0.679624
C	-0.113246	-0.519751	1.132905
C	-2.703982	-0.091721	0.658875
C	1.046287	-1.120621	-0.894371
C	-3.262621	-0.361259	-1.660438
C	0.875529	-1.158977	1.876716
C	-4.022817	-0.341271	1.013358
C	2.636975	2.083363	1.644961
C	3.495295	1.288925	-0.511577
C	2.033143	-1.737309	-0.139815
C	-4.583400	-0.590909	-1.311185
C	1.960738	-1.748041	1.247081
C	-4.962576	-0.575434	0.023403
H	-1.509251	1.980179	-1.957854
H	-1.118062	2.191549	-0.264503
H	0.450973	3.024502	-2.247293
H	1.114763	1.425405	-2.179992
H	0.827184	3.159721	0.320786
H	2.165777	3.446416	-0.788237
H	1.083887	-1.133415	-1.975361
H	-2.945512	-0.381107	-2.695241
H	0.785134	-1.213754	2.954329
H	-4.308455	-0.360380	2.057316
H	3.248359	1.312577	2.106757
H	3.189370	3.019301	1.594482
H	1.720966	2.218863	2.214554
H	3.201778	0.967236	-1.506477
H	4.006880	0.473254	-0.007992
H	4.143589	2.160151	-0.574744
H	-5.316353	-0.791562	-2.081022
H	2.726428	-2.247308	1.825103
H	-5.991455	-0.765204	0.298355
H	1.704701	0.814549	0.348440

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	C18	1.725617
S2	C11	1.769181
S2	C10	1.756543
N3	C5	1.474809
N3	C9	1.436611
N3	C8	1.422245
N4	C7	1.504188
N4	C17	1.486014
N4	C16	1.485207
N4	H41	1.025037
C5	C6	1.532726
C5	H23	1.098908
C5	H22	1.088702
C6	C7	1.527120
C6	H25	1.091504
C6	H24	1.090331
C7	H27	1.089715
C7	H26	1.089492
C8	C10	1.400524
C8	C12	1.392050
C9	C11	1.392181
C9	C13	1.385910
C10	C14	1.392674
C11	C15	1.388258
C12	C18	1.386919
C12	H28	1.081719
C13	C19	1.385343
C13	H29	1.082483
C14	C20	1.386043
C14	H30	1.082784
C15	C21	1.384915
C15	H31	1.082498
C16	H33	1.087965
C16	H34	1.087138
C16	H32	1.086810
C17	H37	1.087800
C17	H36	1.086571
C17	H35	1.086030
C18	C20	1.388826
C19	C21	1.387494
C19	H38	1.081726
C20	H39	1.081507
C21	H40	1.081759

Total SCF energy

	Value	Units
Total Energy	-1627.59206312	Eh
Nuclear Repulsion	2042.30752935	Eh
Electronic Energy	-3669.89959247	Eh
One Electron Energy	-6266.04175172	Eh
Two Electron Energy	2596.14215925	Eh
Potential Energy	-3250.30129054	Eh
Kinetic Energy	1622.70922742	Eh
Virial Ratio	2.00300906
Dispersion correction	-0.026261618	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.43187	-2.02006	2.41182
y	22.65167	-19.91779	2.73388
z	-1.31431	1.56296	0.24864
μ [Debye]			9.28810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1627.59206312	Eh
Final Single Point Energy	-1627.61841665
Nuclear Repulsion	2042.30752935	Eh
Zero point vibrational energy	0.34617092	Eh
Dispersion correction	-0.026261618	Eh


Total enthalpy	-1627.25225055	Eh
Final Gibbs free energy	-1627.31727341	Eh

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