/low-field_CCS Carboxin_C1

Title:	/low-field_CCS Carboxin_C1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495080
Program:	Orca 6.0.1 - RELEASE
Author:	Haack, Alexander: Ieritano, Christian
Formula:	C12H14NO2S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

30
/low-field_CCS Carboxin_C1
S	-1.826706	1.402225	0.891036
O	-3.678824	-0.804447	-0.188503
O	0.389185	-1.630146	-0.253673
N	0.864636	0.534108	0.203201
C	-3.406315	1.616615	0.068161
C	-4.258282	0.401161	0.339448
C	-1.424941	-0.165835	0.171709
C	-2.389353	-1.045849	-0.262904
C	-0.029167	-0.423132	0.028606
C	-2.152123	-2.372794	-0.911331
C	2.282652	0.321323	0.119884
C	2.940624	-0.302900	1.172094
C	2.969299	0.746642	-1.009269
C	4.308409	-0.511814	1.082766
C	4.337624	0.543133	-1.080927
C	5.003901	-0.087632	-0.039531
H	-3.266659	1.784949	-0.998902
H	-3.874364	2.497128	0.504584
H	-4.415270	0.259350	1.407804
H	-5.223338	0.469665	-0.158800
H	-3.102112	-2.748300	-1.279777
H	-1.745156	-3.079519	-0.189459
H	-1.445291	-2.298771	-1.733930
H	0.504655	1.470279	0.339383
H	2.389500	-0.604990	2.054179
H	2.437140	1.232910	-1.816936
H	4.830440	-0.995339	1.897387
H	4.883401	0.875735	-1.953532
H	6.072310	-0.245830	-0.102042
H	1.355507	-1.654373	-0.325458

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	C7	1.771344
S1	C5	1.793948
O2	C8	1.313981
O2	C6	1.438052
O3	H30	0.969287
O3	C9	1.308275
N4	C11	1.436311
N4	H24	1.012200
N4	C9	1.321240
C5	C6	1.508898
C5	H17	1.089249
C5	H18	1.088503
C6	H19	1.089101
C6	H20	1.088245
C7	C8	1.376010
C7	C9	1.426487
C8	C10	1.495834
C10	H23	1.087088
C10	H21	1.085926
C10	H22	1.089120
C11	C13	1.388296
C11	C12	1.389146
C12	C14	1.386528
C12	H25	1.083084
C13	C15	1.385231
C13	H26	1.082578
C14	H27	1.081628
C14	C16	1.386791
C15	H28	1.081636
C15	C16	1.387910
C16	H29	1.081865

Total SCF energy

	Value	Units
Total Energy	-1068.93664769302040	Eh
Nuclear Repulsion	1196.31815012965217	Eh
Electronic Energy	-2265.25479697463561	Eh
One Electron Energy	-3818.50674965676399	Eh
Two Electron Energy	1553.25195268212860	Eh
Potential Energy	-2134.24010616298438	Eh
Kinetic Energy	1065.30345846996397	Eh
Virial Ratio	2.00341047350797

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.474778244	0.280751724	-0.194026520
y	-2.647020165	2.662446561	0.015426396
z	-3.247869231	2.820228562	-0.427640669
μ [Debye]			1.194268615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.93664769	Eh
Dispersion correction	-0.01199961	Eh
Final Single Point Energy	-1068.95280959	Eh
Nuclear Repulsion	1196.31815013	Eh
Zero point vibrational energy	0.24690913	Eh


Total enthalpy	-1068.69034838	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02070352	Eh
Rotational entropy	0.01564226	Eh
Translational entropy	0.02008919	Eh
Final entropy	0.05643498	Eh
Final Gibbs free energy	-1068.74678336	Eh

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