/low-field_CCS Clothiandin_C2

Title:	/low-field_CCS Clothiandin_C2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495142
Program:	Orca 6.0.1 - RELEASE
Author:	Haack, Alexander: Ieritano, Christian
Formula:	C6H9ClN5O2S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

24
/low-field_CCS Clothiandin_C2
Cl	3.520445	-1.320671	0.617401
S	2.354515	0.485194	-1.423432
O	-3.039271	-1.336875	0.804322
O	-1.551731	-2.363204	-0.349328
N	-0.965119	2.096878	0.173375
N	-2.970137	1.227568	0.835897
N	0.958935	-0.989141	0.230728
N	-1.285846	-0.182729	-0.041354
N	-2.026743	-1.401178	0.154386
C	0.434187	2.032532	-0.223558
C	0.605329	0.913168	-1.234884
C	-1.761334	1.047477	0.347240
C	0.018600	-0.387296	-0.689826
C	-3.493948	2.523594	1.235759
C	2.132775	-0.681125	-0.111165
H	1.061509	1.857144	0.652234
H	0.707333	2.992709	-0.654301
H	-1.330141	2.987912	0.462154
H	-0.156710	-1.082194	-1.511531
H	-3.516308	0.393657	0.989764
H	-4.500188	2.372822	1.613056
H	-3.549921	3.205528	0.385703
H	-2.895049	2.963329	2.035564
H	0.172980	1.173988	-2.199278

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	C15	1.692766
S2	C11	1.810625
S2	C15	1.769608
O3	N9	1.204892
O4	N9	1.185267
N5	C10	1.455937
N5	H18	1.005274
N5	C12	1.328695
N6	C14	1.453943
N6	C12	1.316215
N6	H20	1.008655
N7	C15	1.260819
N7	C13	1.447020
N8	C12	1.374955
N8	N9	1.439396
N8	C13	1.471035
C10	H17	1.087239
C10	H16	1.091469
C10	C11	1.518238
C11	H24	1.088581
C11	C13	1.527267
C13	H19	1.090328
C14	H23	1.091666
C14	H21	1.085175
C14	H22	1.091220

Total SCF energy

	Value	Units
Total Energy	-1516.38797712995620	Eh
Nuclear Repulsion	1318.27387437409129	Eh
Electronic Energy	-2834.66184895045080	Eh
One Electron Energy	-4681.92207371754557	Eh
Two Electron Energy	1847.26022476709454	Eh
Potential Energy	-3028.84989844442680	Eh
Kinetic Energy	1512.46192131447060	Eh
Virial Ratio	2.00259580473409

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-18.031922805	15.838718429	-2.193204376
y	17.459107709	-14.009232015	3.449875694
z	0.999993692	-0.996164057	0.003829635
μ [Debye]			10.390888381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1516.38797713	Eh
Dispersion correction	-0.0107148	Eh
Final Single Point Energy	-1516.40251795	Eh
Nuclear Repulsion	1318.27387437	Eh
Zero point vibrational energy	0.17971193	Eh


Total enthalpy	-1516.20828933	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01869151	Eh
Rotational entropy	0.01555803	Eh
Translational entropy	0.02017283	Eh
Final entropy	0.05442237	Eh
Final Gibbs free energy	-1516.2627117	Eh

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