/low-field_CCS Clothiandin_C1

Title:	/low-field_CCS Clothiandin_C1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495141
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_C1
Cl	3.128258	-0.622354	1.387334
S	2.309544	0.767063	-1.074659
O	-3.087421	-1.315370	0.471192
O	-1.868152	-2.481317	-0.857909
N	-0.775359	1.826438	-0.321940
N	-2.081037	0.926785	1.348261
N	0.868755	-1.041644	0.156798
N	-1.298843	-0.365507	-0.504430
N	-2.150971	-1.492779	-0.264336
C	-0.238965	1.726548	-1.672783
C	0.661437	0.502369	-1.785664
C	-1.422171	0.805578	0.224402
C	0.065713	-0.695019	-0.987704
C	-2.239032	2.188957	2.055222
C	1.956448	-0.406038	0.180616
H	0.299274	2.644498	-1.891953
H	-1.066718	1.640940	-2.379506
H	-0.690032	2.685644	0.192062
H	-0.054245	-1.563779	-1.627015
H	-2.568723	0.106423	1.673300
H	-1.285316	2.533107	2.457728
H	-2.920357	2.027557	2.884145
H	-2.668819	2.947802	1.399764
H	0.773231	0.235128	-2.833676

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	1.695907
S2	C11	1.814345
S2	C15	1.754012
O3	N9	1.203916
O4	N9	1.187233
N5	C10	1.456871
N5	H18	1.004845
N5	C12	1.326277
N6	C14	1.455278
N6	C12	1.308379
N6	H20	1.008207
N7	C15	1.260015
N7	C13	1.440455
N8	C12	1.384863
N8	N9	1.433356
N8	C13	1.484636
C10	C11	1.523837
C10	H16	1.086448
C10	H17	1.091770
C11	H24	1.087311
C11	C13	1.557358
C13	H19	1.085289
C14	H21	1.090882
C14	H22	1.085065
C14	H23	1.090957

Total SCF energy

	Value	Units
Total Energy	-1516.38836418444316	Eh
Nuclear Repulsion	1340.26477363215849	Eh
Electronic Energy	-2856.65313386018988	Eh
One Electron Energy	-4725.78063636727711	Eh
Two Electron Energy	1869.12750250708746	Eh
Potential Energy	-3028.88693409222742	Eh
Kinetic Energy	1512.49856990778403	Eh
Virial Ratio	2.00257176724266

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-14.052721968	12.610133716	-1.442588252
y	13.119722784	-10.164477792	2.955244991
z	-1.677934086	1.582923573	-0.095010513
μ [Debye]			8.362307137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1516.38836418	Eh
Dispersion correction	-0.01138874	Eh
Final Single Point Energy	-1516.40381011	Eh
Nuclear Repulsion	1340.26477363	Eh
Zero point vibrational energy	0.17961582	Eh


Total enthalpy	-1516.20957379	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01897992	Eh
Rotational entropy	0.01548955	Eh
Translational entropy	0.02017283	Eh
Final entropy	0.0546423	Eh
Final Gibbs free energy	-1516.2642161	Eh

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