carboxin_CONF8_water

Title:	carboxin_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423239
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_CONF8_water
S	2.099750	-0.979886	1.282374
O	1.921844	0.068086	-1.668651
O	0.751418	1.406218	2.609911
N	-1.063835	1.036763	1.343477
C	3.185475	-1.313964	-0.118852
C	2.407269	-1.240207	-1.411513
C	1.118765	0.296822	0.559855
C	1.173307	0.683355	-0.725589
C	0.267802	0.963507	1.575939
C	0.450824	1.850978	-1.307385
C	-1.829730	0.388678	0.356203
C	-1.600334	-0.937734	-0.000398
C	-2.880684	1.086396	-0.229962
C	-2.394422	-1.538845	-0.964273
C	-3.686051	0.469382	-1.175968
C	-3.439867	-0.841781	-1.556485
H	3.582635	-2.320010	0.014871
H	4.023131	-0.615822	-0.127858
H	3.055995	-1.482021	-2.252039
H	1.578272	-1.952524	-1.402186
H	0.074315	2.533933	-0.553008
H	-0.387921	1.521105	-1.923073
H	1.124615	2.415023	-1.953499
H	-1.577111	1.624377	1.988489
H	-0.813482	-1.508068	0.474817
H	-3.066100	2.115411	0.051704
H	-2.203746	-2.567965	-1.238728
H	-4.502351	1.022299	-1.621396
H	-4.061363	-1.320338	-2.301385

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	1.803841
S1	C7	1.764752
O2	C8	1.352120
O2	C6	1.418939
O3	C9	1.224327
N4	H24	1.012316
N4	C11	1.407593
N4	C9	1.353759
C5	H18	1.090482
C5	H17	1.089838
C5	C6	1.510635
C6	H19	1.088946
C6	H20	1.093032
C7	C9	1.483588
C7	C8	1.343409
C8	C10	1.491245
C10	H21	1.085021
C10	H23	1.090690
C10	H22	1.091504
C11	C12	1.392536
C11	C13	1.391008
C12	C14	1.385989
C12	H25	1.081779
C13	C15	1.387173
C13	H26	1.082860
C14	C16	1.389089
C14	H27	1.082022
C15	H28	1.081882
C15	C16	1.387281
C16	H29	1.081735

Solvation input


CPCM Dielectric	-0.03472297Eh
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	-1068.57196540	Eh
Nuclear Repulsion	1233.35951059	Eh
Electronic Energy	-2301.93147600	Eh
One Electron Energy	-3911.48639490	Eh
Two Electron Energy	1609.55491890	Eh
Potential Energy	-2133.58738045	Eh
Kinetic Energy	1065.01541504	Eh
Virial Ratio	2.00333944
Dispersion correction	-0.014233685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.27250	2.40587	-0.86664
y	-0.68178	-0.11095	-0.79273
z	-10.39741	8.04912	-2.34828
μ [Debye]			6.67381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.5719654	Eh
Final Single Point Energy	-1068.58619909
CPCM Dielectric	-0.03472297	Eh
Nuclear Repulsion	1233.35951059	Eh
Dispersion correction	-0.014233685	Eh

Report data

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