/low-field_CCS Clopidogrel_C5

Title:	/low-field_CCS Clopidogrel_C5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495136
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_C5
Cl	0.032169	1.177289	-1.993426
S	-3.704553	0.330440	-1.064893
O	2.548900	-2.100680	-0.758280
O	1.969770	-2.590493	1.355961
N	-0.228674	-1.176752	1.282060
C	-1.188145	-2.273490	0.893760
C	-0.987952	-0.003756	1.821496
C	0.768609	-0.889709	0.179016
C	-2.097509	-1.859919	-0.255229
C	-2.033899	0.419332	0.842781
C	-2.547858	-0.443667	-0.077842
C	1.395660	0.477752	0.264432
C	-2.589296	1.724168	0.752873
C	1.834524	-1.974342	0.326723
C	-3.510334	1.810798	-0.240483
C	1.103576	1.472207	-0.668616
C	2.296126	0.769138	1.288482
C	1.681569	2.728816	-0.565181
C	2.871160	2.020887	1.399272
C	2.557974	3.001977	0.469699
C	3.646648	-3.036672	-0.707895
H	-1.765873	-2.488390	1.791642
H	-0.596028	-3.153897	0.652738
H	-0.279736	0.792724	2.032874
H	-1.415598	-0.336005	2.769227
H	0.261183	-0.997342	-0.774421
H	-2.941616	-2.551003	-0.264500
H	-1.595697	-1.987176	-1.217875
H	-2.316346	2.551623	1.392167
H	-4.090289	2.671736	-0.531433
H	2.554456	0.000940	2.009631
H	1.442723	3.483421	-1.301572
H	3.566157	2.227829	2.201437
H	3.005167	3.984385	0.542814
H	3.271064	-4.035244	-0.497388
H	4.350535	-2.734308	0.064033
H	4.105311	-2.993047	-1.688975
H	0.354703	-1.574512	2.027475

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	1.729165
S2	C15	1.705530
S2	C11	1.706299
O3	C21	1.443492
O3	C14	1.305192
O4	C14	1.207172
N5	H38	1.026735
N5	C6	1.508044
N5	C7	1.497803
N5	C8	1.514488
C6	H23	1.088031
C6	H22	1.089102
C6	C9	1.522550
C7	H25	1.091542
C7	H24	1.086568
C7	C10	1.493617
C8	C12	1.506797
C8	C14	1.527881
C8	H26	1.085407
C9	C11	1.496680
C9	H28	1.093022
C9	H27	1.090963
C10	C13	1.420967
C10	C11	1.362523
C12	C16	1.394572
C12	C17	1.394426
C13	H29	1.080685
C13	C15	1.357414
C15	H30	1.078060
C16	C18	1.387026
C17	C19	1.381960
C17	H31	1.084859
C18	C20	1.383358
C18	H32	1.081086
C19	H33	1.081348
C19	C20	1.387346
C20	H34	1.081875
C21	H36	1.087545
C21	H37	1.083879
C21	H35	1.087439

Total SCF energy

	Value	Units
Total Energy	-1683.39787139206669	Eh
Nuclear Repulsion	2098.04492598614570	Eh
Electronic Energy	-3781.44279312161598	Eh
One Electron Energy	-6456.59491078965129	Eh
Two Electron Energy	2675.15211766803532	Eh
Potential Energy	-3361.88756813219788	Eh
Kinetic Energy	1678.48969674013097	Eh
Virial Ratio	2.00292416132281

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	7.646567202	-7.131344810	0.515222392
y	-8.406259652	7.501223658	-0.905035994
z	11.327856081	-10.160304480	1.167551601
μ [Debye]			3.976692323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.39787139	Eh
Dispersion correction	-0.02372053	Eh
Final Single Point Energy	-1683.42782775	Eh
Nuclear Repulsion	2098.04492599	Eh
Zero point vibrational energy	0.31044025	Eh


Total enthalpy	-1683.09787521	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0277921	Eh
Rotational entropy	0.01625639	Eh
Translational entropy	0.02053105	Eh
Final entropy	0.06457953	Eh
Final Gibbs free energy	-1683.16245475	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License