/low-field_CCS Clopidogrel_C12

Title:	/low-field_CCS Clopidogrel_C12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495140
Program:	Orca 6.0.1 - RELEASE
Author:	Haack, Alexander: Ieritano, Christian
Formula:	C16H17ClNO2S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/low-field_CCS Clopidogrel_C12
Cl	2.428576	-0.326190	2.082832
S	-4.815676	0.758776	0.189376
O	2.561627	-2.026170	-0.648233
O	0.558897	-2.511164	0.240009
N	-0.475780	-0.002630	-0.463585
C	-0.861613	0.021066	0.995343
C	-1.456587	-0.810177	-1.267372
C	0.966540	-0.348147	-0.767733
C	-2.150065	0.808732	1.167493
C	-2.847053	-0.341394	-0.975743
C	-3.151029	0.383587	0.137763
C	1.884862	0.782911	-0.362340
C	-3.979059	-0.601524	-1.796211
C	1.325555	-1.758651	-0.294503
C	-5.110547	-0.060409	-1.276944
C	2.559127	0.889163	0.855768
C	2.057722	1.808699	-1.292624
C	3.366486	1.982710	1.127646
C	2.852977	2.907141	-1.025827
C	3.509936	2.990953	0.191050
C	3.066808	-3.322166	-0.273865
H	-0.043392	0.477034	1.544294
H	-0.960659	-1.015670	1.302878
H	-1.299649	-1.853631	-1.001182
H	-1.199568	-0.671082	-2.318147
H	1.004242	-0.403600	-1.857739
H	-1.950967	1.882547	1.100114
H	-2.515880	0.627964	2.178787
H	-3.952599	-1.162299	-2.719690
H	-6.108369	-0.100869	-1.683220
H	1.571341	1.731904	-2.259457
H	3.880910	2.034357	2.077199
H	2.970607	3.683609	-1.769111
H	4.144155	3.838638	0.413381
H	4.082260	-3.355602	-0.651891
H	2.457920	-4.103303	-0.723051
H	3.053294	-3.418710	0.809747
H	-0.571865	0.961410	-0.786150

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	1.731997
S2	C15	1.705317
S2	C11	1.707185
O3	C14	1.313227
O3	C21	1.440474
O4	C14	1.199893
N5	C8	1.513993
N5	C6	1.509271
N5	H38	1.021104
N5	C7	1.503392
C6	H22	1.085698
C6	C9	1.519922
C6	H23	1.085914
C7	C10	1.496062
C7	H24	1.088248
C7	H25	1.090658
C8	C12	1.512267
C8	H26	1.092067
C8	C14	1.530477
C9	H27	1.094193
C9	H28	1.090511
C9	C11	1.497672
C10	C13	1.422066
C10	C11	1.363046
C12	C16	1.396320
C12	C17	1.395546
C13	C15	1.357464
C13	H29	1.080732
C15	H30	1.078121
C16	C18	1.386215
C17	C19	1.382095
C17	H31	1.085002
C18	C20	1.383598
C18	H32	1.081180
C19	C20	1.385427
C19	H33	1.081300
C20	H34	1.081774
C21	H37	1.087988
C21	H35	1.084050
C21	H36	1.087514

Total SCF energy

	Value	Units
Total Energy	-1683.39247091872176	Eh
Nuclear Repulsion	2007.44615277401363	Eh
Electronic Energy	-3690.83862496048550	Eh
One Electron Energy	-6275.52401919769818	Eh
Two Electron Energy	2584.68539423721268	Eh
Potential Energy	-3361.87684167460793	Eh
Kinetic Energy	1678.48437075588640	Eh
Virial Ratio	2.00292412622265

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.021978098	-0.615102012	0.406876086
y	-0.596775357	1.218020090	0.621244733
z	-8.857824732	7.752282533	-1.105542199
μ [Debye]			3.385190893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.39247092	Eh
Dispersion correction	-0.02105117	Eh
Final Single Point Energy	-1683.41936425	Eh
Nuclear Repulsion	2007.44615277	Eh
Zero point vibrational energy	0.31006911	Eh


Total enthalpy	-1683.0896208	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02791679	Eh
Rotational entropy	0.01648952	Eh
Translational entropy	0.02053105	Eh
Final entropy	0.06493735	Eh
Final Gibbs free energy	-1683.15455815	Eh

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