/low-field_CCS Clopidogrel_C8

Title:	/low-field_CCS Clopidogrel_C8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495138
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_C8
Cl	1.453867	0.635933	2.020868
S	-4.626985	-0.432307	0.157714
O	1.262765	-2.389173	0.721640
O	3.171194	-1.890087	-0.353932
N	-0.210463	-0.572318	-0.447166
C	-0.951510	-1.696570	-1.120997
C	-0.912878	0.726186	-0.708093
C	1.249648	-0.569027	-0.835254
C	-2.286782	-1.931025	-0.438685
C	-2.364080	0.591833	-0.368869
C	-2.980523	-0.617963	-0.249922
C	1.949109	0.755798	-0.651893
C	-3.240101	1.686247	-0.130001
C	2.018687	-1.696056	-0.124742
C	-4.497790	1.268411	0.163568
C	2.125555	1.362494	0.590426
C	2.493944	1.380026	-1.767611
C	2.813759	2.553714	0.720500
C	3.191170	2.570791	-1.652041
C	3.349598	3.155935	-0.407328
C	1.944107	-3.414996	1.473946
H	-0.325489	-2.582459	-1.081684
H	-1.080237	-1.390730	-2.159479
H	-0.742267	0.975055	-1.757508
H	-0.434142	1.490201	-0.100869
H	1.274067	-0.811309	-1.898067
H	-2.134755	-2.441558	0.516392
H	-2.870102	-2.608575	-1.063352
H	-2.949217	2.726142	-0.173566
H	-5.360171	1.875550	0.387308
H	2.382736	0.916997	-2.740544
H	2.931137	3.000412	1.698045
H	3.612963	3.035567	-2.532534
H	3.894237	4.085035	-0.305811
H	2.720456	-2.960676	2.085202
H	2.386586	-4.139389	0.794611
H	1.182989	-3.875802	2.093914
H	-0.239224	-0.740230	0.561623

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	1.739316
S2	C15	1.705628
S2	C11	1.706304
O3	C21	1.443088
O3	C14	1.329734
O4	C14	1.190986
N5	C8	1.510810
N5	C7	1.499194
N5	C6	1.505703
N5	H38	1.023072
C6	C9	1.517719
C6	H22	1.085471
C6	H23	1.090208
C7	H24	1.091932
C7	C10	1.496366
C7	H25	1.087027
C8	C14	1.538325
C8	C12	1.509314
C8	H26	1.090352
C9	C11	1.497010
C9	H27	1.093585
C9	H28	1.090663
C10	C13	1.422045
C10	C11	1.362995
C12	C17	1.389724
C12	C16	1.393761
C13	C15	1.357406
C13	H29	1.080691
C15	H30	1.078137
C16	C18	1.381864
C17	H31	1.083218
C17	C19	1.384703
C18	H32	1.081162
C18	C20	1.386286
C19	C20	1.384487
C19	H33	1.081293
C20	H34	1.081741
C21	H36	1.087212
C21	H35	1.087547
C21	H37	1.084437

Total SCF energy

	Value	Units
Total Energy	-1683.39484234522638	Eh
Nuclear Repulsion	2029.71933331139803	Eh
Electronic Energy	-3713.11417538046589	Eh
One Electron Energy	-6319.48134602409391	Eh
Two Electron Energy	2606.36717064362801	Eh
Potential Energy	-3361.87149524634469	Eh
Kinetic Energy	1678.47665290111831	Eh
Virial Ratio	2.00293015064321

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.222450919	-1.695232478	-0.472781559
y	-4.244743528	3.947757583	-0.296985944
z	-8.241078181	7.500318366	-0.740759815
μ [Debye]			2.357780590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.39484235	Eh
Dispersion correction	-0.0216588	Eh
Final Single Point Energy	-1683.42202025	Eh
Nuclear Repulsion	2029.71933331	Eh
Zero point vibrational energy	0.30989466	Eh


Total enthalpy	-1683.09238552	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02815267	Eh
Rotational entropy	0.01643295	Eh
Translational entropy	0.02053105	Eh
Final entropy	0.06511666	Eh
Final Gibbs free energy	-1683.15750218	Eh

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