carboxin_CONF6_water

Title:	carboxin_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423240
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
carboxin_CONF6_water
S	0.907601	-1.340611	-0.692660
O	2.916925	0.345532	0.996445
O	0.628183	2.075255	-2.163132
N	-1.130545	0.934474	-1.369356
C	1.705684	-1.772187	0.862895
C	3.039529	-1.071295	0.956688
C	1.097050	0.409334	-0.547688
C	2.018793	0.999367	0.237121
C	0.195946	1.217577	-1.401665
C	2.150935	2.474254	0.441466
C	-1.864100	0.215793	-0.410161
C	-1.562167	0.269746	0.947556
C	-2.960978	-0.524503	-0.840434
C	-2.326239	-0.449803	1.853097
C	-3.734026	-1.222404	0.074529
C	-3.414107	-1.199051	1.425074
H	1.864344	-2.849753	0.863633
H	1.056707	-1.519510	1.703336
H	3.544715	-1.342975	1.883406
H	3.679662	-1.362980	0.121794
H	2.361896	2.680934	1.490724
H	1.256732	3.025259	0.167304
H	2.982495	2.872015	-0.143071
H	-1.670578	1.354619	-2.114312
H	-0.739202	0.873700	1.304185
H	-3.205827	-0.558933	-1.894841
H	-2.077513	-0.407121	2.905373
H	-4.585130	-1.792674	-0.273627
H	-4.012437	-1.750447	2.137938

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C5	1.800818
S1	C7	1.766130
O2	C8	1.345628
O2	C6	1.422677
O3	C9	1.225672
N4	C11	1.405226
N4	C9	1.356750
N4	H24	1.011492
C5	H17	1.089184
C5	C6	1.509698
C5	H18	1.091493
C6	H19	1.089876
C6	H20	1.091741
C7	C8	1.346727
C7	C9	1.481392
C8	C10	1.494828
C10	H21	1.090029
C10	H22	1.085528
C10	H23	1.091508
C11	C12	1.391930
C11	C13	1.391515
C12	H25	1.081303
C12	C14	1.386204
C13	C15	1.386300
C13	H26	1.083010
C14	H27	1.082114
C14	C16	1.388536
C15	C16	1.388116
C15	H28	1.082034
C16	H29	1.081763

Solvation input


CPCM Dielectric	-0.03279189Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.57162897	Eh
Nuclear Repulsion	1231.88821182	Eh
Electronic Energy	-2300.45984079	Eh
One Electron Energy	-3908.75853488	Eh
Two Electron Energy	1608.29869409	Eh
Potential Energy	-2133.58303371	Eh
Kinetic Energy	1065.01140474	Eh
Virial Ratio	2.00334290
Dispersion correction	-0.013691740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.31623	-0.81149	-0.49526
y	-0.66091	-0.77800	-1.43892
z	8.08987	-6.22037	1.86950
μ [Debye]			6.12716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.57162897	Eh
Final Single Point Energy	-1068.58532071
CPCM Dielectric	-0.03279189	Eh
Nuclear Repulsion	1231.88821182	Eh
Dispersion correction	-0.013691740	Eh

Report data

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