CLOPIDOGREL_3

Title:	CLOPIDOGREL_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285664
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H17ClNO2S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
CLOPIDOGREL_3
Cl	-1.445618	-0.510303	2.206745
S	4.848854	0.000505	0.100829
O	-2.644238	2.508813	0.243818
O	-0.642134	2.457990	1.122225
N	0.453777	0.643228	-0.291244
C	1.284464	1.651668	-1.040450
C	0.980039	-0.737744	-0.517022
C	-1.015889	0.832804	-0.580205
C	2.669914	1.746538	-0.428431
C	2.454553	-0.764082	-0.261111
C	3.214551	0.366936	-0.226698
C	-1.845924	-0.424250	-0.480859
C	3.208606	-1.946341	-0.022817
C	-1.438135	2.004336	0.345639
C	4.521610	-1.671504	0.185638
C	-2.127438	-1.075720	0.720168
C	-2.377002	-0.956556	-1.653899
C	-2.929522	-2.204887	0.750644
C	-3.176513	-2.084687	-1.635717
C	-3.457327	-2.704627	-0.427870
C	-3.630102	2.080043	-0.702316
H	0.769721	2.607178	-0.990148
H	1.321691	1.307781	-2.074647
H	0.725481	-1.019134	-1.540749
H	0.452916	-1.408506	0.157057
H	-1.074620	1.181300	-1.612399
H	2.620366	2.296937	0.514865
H	3.296958	2.333573	-1.100356
H	2.795827	-2.944991	-0.005459
H	5.318135	-2.368790	0.389637
H	-2.166828	-0.468299	-2.598731
H	-3.131132	-2.686654	1.697414
H	-3.580075	-2.476188	-2.559382
H	-4.085366	-3.584977	-0.398938
H	-4.381106	2.862961	-0.699996
H	-4.076056	1.139065	-0.388291
H	-3.212268	1.991004	-1.704795
H	0.547125	0.888030	0.703207

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	C16	1.730458
S2	C11	1.706602
S2	C15	1.705842
O3	C21	1.432111
O3	C14	1.311316
O4	C14	1.201043
N5	C8	1.509754
N5	C6	1.506088
N5	C7	1.494995
N5	H38	1.028384
C6	C9	1.517577
C6	H23	1.090508
C6	H22	1.086504
C7	C10	1.496788
C7	H24	1.091786
C7	H25	1.087273
C8	C14	1.551762
C8	C12	1.509640
C8	H26	1.091019
C9	C11	1.496873
C9	H27	1.093253
C9	H28	1.090540
C10	C13	1.422363
C10	C11	1.363078
C12	C16	1.395037
C12	C17	1.393347
C13	C15	1.357560
C13	H29	1.080736
C15	H30	1.078089
C16	C18	1.385383
C17	C19	1.382833
C17	H31	1.084101
C18	C20	1.384635
C18	H32	1.081258
C19	C20	1.386390
C19	H33	1.081338
C20	H34	1.081798
C21	H37	1.089714
C21	H36	1.087624
C21	H35	1.084884

Total SCF energy

	Value	Units
Total Energy	-1683.39043744	Eh
Nuclear Repulsion	2019.38663102	Eh
Electronic Energy	-3702.77706846	Eh
One Electron Energy	-6298.71183535	Eh
Two Electron Energy	2595.93476689	Eh
Potential Energy	-3361.83517823	Eh
Kinetic Energy	1678.44474080	Eh
Virial Ratio	2.00294659
Dispersion correction	-0.022578947	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.89328	4.96430	-0.92898
y	0.46443	-0.95300	-0.48857
z	-15.08944	12.95806	-2.13137
μ [Debye]			6.03881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.39043744	Eh
Final Single Point Energy	-1683.41304802
Nuclear Repulsion	2019.38663102	Eh
Zero point vibrational energy	0.30984864	Eh
Dispersion correction	-0.022578947	Eh


Total enthalpy	-1683.08368637	Eh
Final Gibbs free energy	-1683.14820482	Eh

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