/low-field_CCS Clopidogrel_C4

Title:	/low-field_CCS Clopidogrel_C4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495135
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_C4
Cl	1.637909	1.298410	-2.586206
S	-4.814323	-0.394318	0.562864
O	2.785532	-2.268380	-0.009299
O	1.049854	-2.344262	1.414708
N	-0.392025	-0.644162	0.035702
C	-1.156696	-1.667122	-0.758861
C	-1.036290	0.702131	-0.079353
C	1.076587	-0.686842	-0.309591
C	-2.517420	-1.914434	-0.132538
C	-2.499273	0.588390	0.214105
C	-3.163996	-0.600952	0.180510
C	1.816426	0.579908	0.036960
C	-3.340766	1.684524	0.550035
C	1.635229	-1.876893	0.469038
C	-4.621634	1.288470	0.762224
C	2.120488	1.530009	-0.937435
C	2.213752	0.826141	1.349429
C	2.805310	2.689436	-0.612156
C	2.889786	1.985118	1.684173
C	3.187178	2.914696	0.699306
C	3.449965	-3.340233	0.693017
H	-0.563851	-2.578634	-0.783320
H	-1.239544	-1.265705	-1.769038
H	-0.837828	1.066910	-1.088840
H	-0.538058	1.366520	0.623257
H	1.151985	-0.879784	-1.377528
H	-2.407772	-2.526453	0.766939
H	-3.112081	-2.498450	-0.835895
H	-3.010098	2.710391	0.628924
H	-5.467135	1.901756	1.029349
H	1.993993	0.097812	2.122249
H	3.034338	3.407733	-1.387025
H	3.190594	2.157885	2.708365
H	3.722427	3.821060	0.949072
H	2.822239	-4.228177	0.690455
H	3.656855	-3.035081	1.716209
H	4.370080	-3.513256	0.146918
H	-0.433617	-0.953152	1.014642

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	1.733484
S2	C11	1.706596
S2	C15	1.705476
O3	C14	1.305858
O3	C21	1.443464
O4	C14	1.206395
N5	C8	1.509261
N5	H38	1.027389
N5	C6	1.504161
N5	C7	1.496937
C6	C9	1.518227
C6	H22	1.087620
C6	H23	1.090164
C7	H24	1.091565
C7	C10	1.496454
C7	H25	1.087800
C8	C14	1.527928
C8	C12	1.507354
C8	H26	1.087842
C9	C11	1.497095
C9	H27	1.093457
C9	H28	1.090600
C10	C11	1.362909
C10	C13	1.422135
C12	C17	1.393224
C12	C16	1.394486
C13	H29	1.080726
C13	C15	1.357389
C15	H30	1.078122
C16	C18	1.385301
C17	C19	1.382861
C17	H31	1.084439
C18	C20	1.384376
C18	H32	1.081123
C19	C20	1.386550
C19	H33	1.081343
C20	H34	1.081837
C21	H36	1.087586
C21	H35	1.087424
C21	H37	1.083869

Total SCF energy

	Value	Units
Total Energy	-1683.40403715108096	Eh
Nuclear Repulsion	1985.96250983841765	Eh
Electronic Energy	-3669.36654205603054	Eh
One Electron Energy	-6232.31617051253579	Eh
Two Electron Energy	2562.94962845650525	Eh
Potential Energy	-3361.86755830443690	Eh
Kinetic Energy	1678.46352115335617	Eh
Virial Ratio	2.00294347534841

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.922460542	-3.336162423	0.586298119
y	-6.539103687	6.046927418	-0.492176269
z	8.299009985	-8.053535551	0.245474434
μ [Debye]			2.043328411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.40403715	Eh
Dispersion correction	-0.02114874	Eh
Final Single Point Energy	-1683.42871181	Eh
Nuclear Repulsion	1985.96250984	Eh
Zero point vibrational energy	0.31008051	Eh


Total enthalpy	-1683.09887423	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02827335	Eh
Rotational entropy	0.01651738	Eh
Translational entropy	0.02053105	Eh
Final entropy	0.06532178	Eh
Final Gibbs free energy	-1683.16419601	Eh

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