/low-field_CCS Clopidogrel_C10

Title:	/low-field_CCS Clopidogrel_C10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495139
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_C10
Cl	2.026108	2.275119	-2.123381
S	-3.582255	-1.614917	1.296757
O	0.423599	-2.251214	-0.932825
O	0.418275	-1.648095	1.221085
N	-0.399338	0.852345	-0.692088
C	-0.990096	1.488014	0.540674
C	-1.461162	0.205586	-1.537526
C	0.856636	0.001821	-0.520794
C	-1.716043	0.509100	1.450346
C	-2.357354	-0.653715	-0.706409
C	-2.486413	-0.483311	0.639207
C	1.929251	0.804187	0.178510
C	-3.164709	-1.708876	-1.215104
C	0.537322	-1.384708	0.058802
C	-3.882960	-2.309927	-0.232261
C	2.533952	1.865757	-0.503367
C	2.365054	0.539517	1.473980
C	3.532569	2.630088	0.067771
C	3.367894	1.298354	2.056123
C	3.951899	2.339588	1.356125
C	0.064316	-3.593753	-0.554455
H	-1.678588	2.240124	0.155331
H	-0.179709	1.995822	1.058426
H	-0.957116	-0.365401	-2.316075
H	-2.008072	1.020745	-2.015167
H	1.173586	-0.171750	-1.548101
H	-2.376664	1.096509	2.089641
H	-1.009800	-0.003374	2.102757
H	-3.211272	-1.998638	-2.255338
H	-4.580955	-3.125997	-0.328732
H	1.918396	-0.272915	2.026737
H	3.976732	3.440181	-0.493715
H	3.692991	1.068106	3.061534
H	4.737078	2.931578	1.807028
H	-0.906818	-3.583994	-0.062572
H	0.815864	-4.003901	0.115854
H	0.024220	-4.154821	-1.481367
H	-0.039192	1.631781	-1.249063

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	1.746404
S2	C11	1.706978
S2	C15	1.706270
O3	C14	1.321775
O3	C21	1.440368
O4	C14	1.197684
N5	H38	1.023448
N5	C7	1.503507
N5	C6	1.507572
N5	C8	1.526500
C6	H22	1.090037
C6	H23	1.087503
C6	C9	1.520781
C7	H25	1.091666
C7	C10	1.494093
C7	H24	1.089141
C8	C12	1.511066
C8	C14	1.536345
C8	H26	1.089010
C9	H28	1.089518
C9	H27	1.090948
C9	C11	1.495425
C10	C13	1.422659
C10	C11	1.362489
C12	C16	1.399125
C12	C17	1.392199
C13	H29	1.080841
C13	C15	1.357618
C15	H30	1.078181
C16	C18	1.381172
C17	H31	1.079393
C17	C19	1.385789
C18	C20	1.385671
C18	H32	1.081110
C19	C20	1.383917
C19	H33	1.081459
C20	H34	1.081791
C21	H37	1.084237
C21	H36	1.087364
C21	H35	1.088644

Total SCF energy

	Value	Units
Total Energy	-1683.38884117894736	Eh
Nuclear Repulsion	2076.75522193768302	Eh
Electronic Energy	-3760.14405995264269	Eh
One Electron Energy	-6413.69504578246961	Eh
Two Electron Energy	2653.55098582982691	Eh
Potential Energy	-3361.87102296036392	Eh
Kinetic Energy	1678.48218178141656	Eh
Virial Ratio	2.00292327166221

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-3.233355218	3.093416216	-0.139939002
y	-4.938963265	5.630359372	0.691396108
z	3.776916207	-4.330045452	-0.553129245
μ [Debye]			2.278510973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.38884118	Eh
Dispersion correction	-0.02395271	Eh
Final Single Point Energy	-1683.41814432	Eh
Nuclear Repulsion	2076.75522194	Eh
Zero point vibrational energy	0.31071404	Eh


Total enthalpy	-1683.08802013	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02735488	Eh
Rotational entropy	0.01628721	Eh
Translational entropy	0.02053105	Eh
Final entropy	0.06417314	Eh
Final Gibbs free energy	-1683.15219328	Eh

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