CHLORPROMAZINE_1

Title:	CHLORPROMAZINE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285689
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_1
Cl	5.010058	0.326283	-0.821878
S	-0.465043	-0.984544	1.872225
N	-0.141236	0.248250	-0.718089
N	-1.964491	1.946991	0.763635
C	-0.196360	1.254887	-1.770504
C	-1.497298	2.054974	-1.724506
C	-1.697832	2.823216	-0.425934
C	1.115991	-0.047910	-0.121918
C	-1.056310	-0.842932	-0.772035
C	1.103914	-0.653384	1.134212
C	-1.299041	-1.536156	0.415698
C	2.328835	0.234059	-0.732484
C	-1.727157	-1.225422	-1.926907
C	2.290621	-0.965372	1.775558
C	-2.195445	-2.592634	0.449225
C	-3.314516	1.329502	0.736827
C	-1.734799	2.671398	2.037435
C	3.510056	-0.051973	-0.061961
C	-2.646996	-2.263613	-1.882483
C	3.503821	-0.646976	1.188292
C	-2.885687	-2.945494	-0.700010
H	0.634495	1.939002	-1.600833
H	-0.051308	0.830462	-2.768643
H	-2.358248	1.420948	-1.938942
H	-1.468856	2.795213	-2.525477
H	-2.534638	3.518183	-0.499007
H	-0.802413	3.397923	-0.187423
H	2.377431	0.660820	-1.723849
H	-1.537336	-0.725750	-2.866990
H	2.268060	-1.452562	2.741599
H	-2.351004	-3.132987	1.374162
H	-3.400307	0.652738	1.582903
H	-4.063399	2.115802	0.807653
H	-3.441265	0.765687	-0.182526
H	-0.706698	3.023187	2.063997
H	-1.906269	1.986971	2.863973
H	-2.420387	3.514252	2.097709
H	-3.167335	-2.548943	-2.787084
H	4.435373	-0.871030	1.687945
H	-3.594630	-3.761727	-0.674039
H	-1.273449	1.178379	0.717042

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	1.723531
S2	C11	1.766720
S2	C10	1.765207
N3	C5	1.457372
N3	C9	1.425114
N3	C8	1.422586
N4	C7	1.501317
N4	C16	1.484782
N4	C17	1.483270
N4	H41	1.034637
C5	C6	1.527971
C5	H23	1.094284
C5	H22	1.089551
C6	C7	1.522071
C6	H25	1.091017
C6	H24	1.090508
C7	H27	1.090390
C7	H26	1.090212
C8	C10	1.394492
C8	C12	1.386827
C9	C11	1.396491
C9	C13	1.389267
C10	C14	1.384534
C11	C15	1.385933
C12	C18	1.388056
C12	H28	1.080412
C13	C19	1.387774
C13	H29	1.081416
C14	C20	1.384959
C14	H30	1.082173
C15	C21	1.386249
C15	H31	1.082446
C16	H33	1.088168
C16	H32	1.086837
C16	H34	1.085893
C17	H37	1.088148
C17	H35	1.086947
C17	H36	1.086742
C18	C20	1.384630
C19	C21	1.385705
C19	H38	1.081882
C20	H39	1.080575
C21	H40	1.081439

Total SCF energy

	Value	Units
Total Energy	-1627.61315104	Eh
Nuclear Repulsion	2033.01241923	Eh
Electronic Energy	-3660.62557027	Eh
One Electron Energy	-6247.63956315	Eh
Two Electron Energy	2587.01399288	Eh
Potential Energy	-3250.34074197	Eh
Kinetic Energy	1622.72759092	Eh
Virial Ratio	2.00301071
Dispersion correction	-0.024904663	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-32.19280	28.81995	-3.37285
y	14.76283	-12.21024	2.55259
z	-0.71540	1.02573	0.31033
μ [Debye]			10.78038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1627.61315104	Eh
Final Single Point Energy	-1627.63818708
Nuclear Repulsion	2033.01241923	Eh
Zero point vibrational energy	0.34669744	Eh
Dispersion correction	-0.024904663	Eh


Total enthalpy	-1627.27171094	Eh
Final Gibbs free energy	-1627.33622755	Eh

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