/low-field_CCS Carboxin_C3

Title:	/low-field_CCS Carboxin_C3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495081
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_C3
S	-0.570613	1.097618	0.709065
O	-3.123059	0.307251	-0.789719
O	-0.732530	-2.788051	0.351546
N	1.107771	-1.494726	0.540715
C	-2.246001	1.624493	1.084742
C	-3.066192	1.611925	-0.177072
C	-1.040464	-0.478475	0.034861
C	-2.237915	-0.644752	-0.634149
C	-0.188058	-1.586988	0.293285
C	-2.720828	-1.890376	-1.309154
C	1.982080	-0.401694	0.217882
C	2.807775	0.107505	1.207707
C	2.023166	0.082200	-1.079645
C	3.680194	1.133760	0.890511
C	2.890665	1.119355	-1.381773
C	3.717045	1.643655	-0.400149
H	-2.176754	2.643521	1.462294
H	-2.682065	0.996505	1.861281
H	-4.109544	1.859097	0.011898
H	-2.662890	2.299113	-0.918724
H	-3.242381	-2.524191	-0.591826
H	-1.914444	-2.466818	-1.750278
H	-3.427297	-1.599258	-2.082153
H	1.552411	-2.295551	0.965599
H	2.754949	-0.281365	2.216773
H	1.387588	-0.345782	-1.844409
H	4.327728	1.540912	1.655220
H	2.927560	1.508704	-2.390169
H	4.397790	2.448880	-0.641989
H	-0.084416	-3.499116	0.313543

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	C5	1.796011
S1	C7	1.777465
O2	C6	1.442479
O2	C8	1.309195
O3	C9	1.319999
O3	H30	0.962865
N4	C9	1.322462
N4	H24	1.009729
N4	C11	1.436439
C5	H17	1.088925
C5	H18	1.089740
C5	C6	1.505007
C6	H20	1.088544
C6	H19	1.088755
C7	C9	1.422034
C7	C8	1.381706
C8	C10	1.496802
C10	H22	1.084957
C10	H23	1.086911
C10	H21	1.090091
C11	C12	1.385933
C11	C13	1.385431
C12	C14	1.383809
C12	H25	1.082693
C13	H26	1.082586
C13	C15	1.385470
C14	C16	1.388220
C14	H27	1.081597
C15	C16	1.386139
C15	H28	1.081580
C16	H29	1.081798

Total SCF energy

	Value	Units
Total Energy	-1068.91969814143795	Eh
Nuclear Repulsion	1246.21498060968565	Eh
Electronic Energy	-2315.13467867191275	Eh
One Electron Energy	-3918.87253499148164	Eh
Two Electron Energy	1603.73785631956889	Eh
Potential Energy	-2134.25099947369199	Eh
Kinetic Energy	1065.33130133225427	Eh
Virial Ratio	2.00336833884886

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-2.794836980	2.429777030	-0.365059950
y	0.038969230	-1.333157061	-1.294187831
z	-2.011286423	2.202102562	0.190816139
μ [Debye]			3.452171293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.91969814	Eh
Dispersion correction	-0.01311361	Eh
Final Single Point Energy	-1068.93801619	Eh
Nuclear Repulsion	1246.21498061	Eh
Zero point vibrational energy	0.24673496	Eh


Total enthalpy	-1068.67574911	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02020132	Eh
Rotational entropy	0.01550212	Eh
Translational entropy	0.02008919	Eh
Final entropy	0.05579263	Eh
Final Gibbs free energy	-1068.73154175	Eh

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