/low-field_CCS Clopidogrel_C6

Title:	/low-field_CCS Clopidogrel_C6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495137
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_C6
Cl	0.012006	1.154542	-2.006138
S	-3.712499	0.342026	-1.020488
O	2.534298	-2.123130	-0.770045
O	1.976530	-2.590375	1.355004
N	-0.214899	-1.166062	1.293634
C	-1.185950	-2.260151	0.927302
C	-0.959835	0.016327	1.832510
C	0.770162	-0.895012	0.175585
C	-2.107773	-1.850813	-0.213217
C	-2.016024	0.437353	0.863951
C	-2.547504	-0.430493	-0.042022
C	1.404227	0.470376	0.238936
C	-2.564519	1.744813	0.769751
C	1.832683	-1.983222	0.321578
C	-3.498131	1.828434	-0.212064
C	1.103262	1.457194	-0.699403
C	2.320173	0.767591	1.247457
C	1.687927	2.712207	-0.616067
C	2.901966	2.017818	1.338224
C	2.579923	2.991384	0.403780
C	3.627945	-3.064100	-0.723133
H	-1.753115	-2.463940	1.834458
H	-0.602359	-3.146180	0.686051
H	-0.243992	0.810185	2.027426
H	-1.376957	-0.304908	2.788690
H	0.250707	-1.010345	-0.770461
H	-2.955899	-2.536988	-0.205868
H	-1.619237	-1.988976	-1.181185
H	-2.277902	2.576178	1.397891
H	-4.076591	2.690393	-0.502971
H	2.585205	0.005216	1.972343
H	1.441922	3.460817	-1.356214
H	3.608981	2.229367	2.128597
H	3.032233	3.972490	0.461234
H	4.341375	-2.758722	0.038787
H	4.076489	-3.031111	-1.709288
H	3.249694	-4.058956	-0.500180
H	0.375572	-1.560912	2.035048

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	1.729160
S2	C15	1.705553
S2	C11	1.706281
O3	C21	1.443499
O3	C14	1.305174
O4	C14	1.207185
N5	H38	1.026770
N5	C6	1.508035
N5	C7	1.497785
N5	C8	1.514545
C6	H23	1.088039
C6	H22	1.089100
C6	C9	1.522530
C7	H25	1.091542
C7	H24	1.086570
C7	C10	1.493621
C8	C12	1.506763
C8	C14	1.527896
C8	H26	1.085421
C9	C11	1.496656
C9	H28	1.093032
C9	H27	1.090966
C10	C13	1.420976
C10	C11	1.362503
C12	C16	1.394586
C12	C17	1.394420
C13	H29	1.080684
C13	C15	1.357418
C15	H30	1.078061
C16	C18	1.387024
C17	C19	1.381951
C17	H31	1.084858
C18	C20	1.383360
C18	H32	1.081089
C19	H33	1.081348
C19	C20	1.387346
C20	H34	1.081875
C21	H35	1.087548
C21	H36	1.083873
C21	H37	1.087438

Total SCF energy

	Value	Units
Total Energy	-1683.39869276848458	Eh
Nuclear Repulsion	2094.15447664055637	Eh
Electronic Energy	-3777.55316493529835	Eh
One Electron Energy	-6448.81932555222920	Eh
Two Electron Energy	2671.26616061693085	Eh
Potential Energy	-3361.88279443056308	Eh
Kinetic Energy	1678.48410166207850	Eh
Virial Ratio	2.00292799383774

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	7.764685419	-7.236691331	0.527994088
y	-8.336524851	7.438905117	-0.897619735
z	11.304518961	-10.136342510	1.168176451
μ [Debye]			3.977840917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.39869277	Eh
Dispersion correction	-0.02372767	Eh
Final Single Point Energy	-1683.42783009	Eh
Nuclear Repulsion	2094.15447664	Eh
Zero point vibrational energy	0.31045375	Eh


Total enthalpy	-1683.09786901	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02777247	Eh
Rotational entropy	0.016256	Eh
Translational entropy	0.02053105	Eh
Final entropy	0.06455952	Eh
Final Gibbs free energy	-1683.16242853	Eh

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