CHLORPROMAZINE_3

Title:	CHLORPROMAZINE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285687
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_3
Cl	4.529912	-0.001543	-0.927846
S	-0.776414	-2.690657	1.002521
N	-0.446890	0.232042	0.269830
N	-0.220591	3.062210	-0.016575
C	-0.695720	0.592418	1.698211
C	-1.432488	1.918364	1.836954
C	-0.573655	3.108830	1.445274
C	0.740304	-0.580864	0.138142
C	-1.599564	-0.424581	-0.311339
C	0.725858	-1.924628	0.501270
C	-1.884196	-1.752529	0.006880
C	1.910883	-0.006166	-0.326087
C	-2.438070	0.259209	-1.177561
C	1.902024	-2.662874	0.445460
C	-3.035756	-2.352826	-0.487699
C	1.108735	3.657236	-0.292098
C	-1.268061	3.697345	-0.852270
C	3.078935	-0.748222	-0.368269
C	-3.588318	-0.337025	-1.667931
C	3.083649	-2.075738	0.029064
C	-3.894887	-1.639584	-1.305753
H	-1.251164	-0.198297	2.205141
H	0.277967	0.662062	2.187064
H	-1.716815	2.051923	2.881382
H	-2.367495	1.896823	1.271279
H	0.364367	3.089734	1.999555
H	-1.061805	4.063980	1.637774
H	1.921688	1.021160	-0.661719
H	-2.182721	1.264594	-1.482911
H	1.890845	-3.710271	0.718152
H	-3.244501	-3.387071	-0.245669
H	1.321842	3.584084	-1.356109
H	1.099381	4.702886	0.009612
H	1.866123	3.120605	0.273866
H	-2.241107	3.297154	-0.581626
H	-1.063603	3.493654	-1.900725
H	-1.253139	4.771052	-0.676448
H	-4.237781	0.210315	-2.337713
H	3.998147	-2.650667	-0.011466
H	-4.789427	-2.114161	-1.686047
H	-0.194466	2.033948	-0.230567

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	1.725106
S2	C11	1.760274
S2	C10	1.759225
N3	C5	1.494008
N3	C9	1.448298
N3	C8	1.444849
N4	C7	1.504603
N4	C17	1.482894
N4	C16	1.482254
N4	H41	1.050618
C5	C6	1.523223
C5	H23	1.091739
C5	H22	1.091204
C6	C7	1.519282
C6	H25	1.093019
C6	H24	1.090646
C7	H27	1.089797
C7	H26	1.089714
C8	C10	1.392039
C8	C12	1.384212
C9	C11	1.394892
C9	C13	1.386002
C10	C14	1.389780
C11	C15	1.389624
C12	C18	1.384475
C12	H28	1.080816
C13	C19	1.385290
C13	H29	1.081314
C14	C20	1.383601
C14	H30	1.082371
C15	C21	1.384208
C15	H31	1.082504
C16	H33	1.088348
C16	H32	1.087605
C16	H34	1.087164
C17	H37	1.088110
C17	H36	1.087452
C17	H35	1.086379
C18	C20	1.385711
C19	C21	1.386296
C19	H38	1.081661
C20	H39	1.080968
C21	H40	1.081688

Total SCF energy

	Value	Units
Total Energy	-1627.59839729	Eh
Nuclear Repulsion	2005.68524182	Eh
Electronic Energy	-3633.28363911	Eh
One Electron Energy	-6193.26843066	Eh
Two Electron Energy	2559.98479155	Eh
Potential Energy	-3250.31972563	Eh
Kinetic Energy	1622.72132834	Eh
Virial Ratio	2.00300549
Dispersion correction	-0.023891599	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.16235	17.87709	-1.28527
y	27.14466	-23.16571	3.97895
z	3.29319	-2.96670	0.32650
μ [Debye]			10.66058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1627.59839729	Eh
Final Single Point Energy	-1627.62239749
Nuclear Repulsion	2005.68524182	Eh
Zero point vibrational energy	0.34624704	Eh
Dispersion correction	-0.023891599	Eh


Total enthalpy	-1627.25647091	Eh
Final Gibbs free energy	-1627.32081128	Eh

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