orbencarb_CONF18_water

Title:	orbencarb_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367198
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16ClNOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
orbencarb_CONF18_water
Cl	-2.598651	-1.998554	0.191614
S	0.589152	-1.125847	-0.816071
O	1.612701	1.245195	-1.381138
N	2.993327	-0.152808	-0.258158
C	4.044641	0.863479	-0.220233
C	3.169441	-1.357170	0.545272
C	1.826537	0.173541	-0.836327
C	3.854207	1.939316	0.835263
C	2.700328	-1.223871	1.983699
C	-0.819992	-0.253768	-1.563791
C	-1.669274	0.436844	-0.544724
C	-2.520193	-0.269024	0.304622
C	-1.633264	1.822605	-0.410045
C	-3.314676	0.367952	1.243752
C	-2.416756	2.477385	0.528410
C	-3.259934	1.749312	1.354358
H	4.982761	0.337458	-0.046987
H	4.127585	1.318372	-1.207159
H	2.669728	-2.196550	0.059455
H	4.229731	-1.605914	0.519340
H	2.922193	2.486053	0.696769
H	3.861737	1.525805	1.842778
H	4.671149	2.658667	0.768057
H	2.796007	-2.185108	2.489166
H	3.296573	-0.499555	2.536923
H	1.654451	-0.921239	2.038730
H	-1.377972	-1.021227	-2.099956
H	-0.447811	0.447981	-2.306952
H	-0.983260	2.394370	-1.059488
H	-3.970178	-0.207086	1.883857
H	-2.371573	3.555061	0.609711
H	-3.878547	2.249556	2.087344

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.734993
S2	C10	1.818047
S2	C7	1.794419
O3	C7	1.221060
N4	C7	1.342454
N4	C6	1.458425
N4	C5	1.462716
C5	H18	1.089876
C5	H17	1.089395
C5	C8	1.519132
C6	C9	1.518851
C6	H20	1.089386
C6	H19	1.091004
C8	H21	1.089381
C8	H22	1.089098
C8	H23	1.090586
C9	H26	1.090171
C9	H24	1.090242
C9	H25	1.089127
C10	H28	1.087777
C10	C11	1.495568
C10	H27	1.089866
C11	C12	1.394167
C11	C13	1.392756
C12	C14	1.385246
C13	C15	1.386829
C13	H29	1.082218
C14	H30	1.081705
C14	C16	1.386862
C15	C16	1.386806
C15	H31	1.081682
C16	H32	1.081755

Solvation input


CPCM Dielectric	-0.02259112Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1455.38921688	Eh
Nuclear Repulsion	1357.34914366	Eh
Electronic Energy	-2812.73836054	Eh
One Electron Energy	-4694.19845508	Eh
Two Electron Energy	1881.46009453	Eh
Potential Energy	-2906.73319015	Eh
Kinetic Energy	1451.34397327	Eh
Virial Ratio	2.00278724
Dispersion correction	-0.014496510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.45440	-22.58462	0.86978
y	10.55236	-10.62603	-0.07367
z	7.88012	-6.86310	1.01701
μ [Debye]			3.40663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38921688	Eh
Final Single Point Energy	-1455.40371339
CPCM Dielectric	-0.02259112	Eh
Nuclear Repulsion	1357.34914366	Eh
Dispersion correction	-0.014496510	Eh

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