captafol_trans_CONF14_gas

Title:	captafol_trans_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400439
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H9Cl4NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
captafol_trans_CONF14_gas
Cl	0.897274	-1.169323	-1.459441
Cl	3.050925	0.756263	-1.220720
Cl	3.251507	-2.000939	0.519058
Cl	2.887160	0.475513	1.967759
S	0.526957	1.410988	-0.029041
O	-1.072736	-0.428992	1.826707
O	-1.480713	1.458752	-2.304286
N	-0.982351	0.685724	-0.185607
C	-2.790046	-0.754054	0.116887
C	-3.144758	0.275579	-0.958852
C	-3.898465	-1.185191	1.069626
C	-4.036552	1.413805	-0.433988
C	-1.552563	-0.170181	0.761634
C	-1.802969	0.871918	-1.319482
C	-5.024230	-0.210130	1.173863
C	-5.097062	0.930666	0.501836
C	1.670448	0.018731	-0.410872
C	2.130631	-0.684924	0.876805
H	-2.405941	-1.646587	-0.393759
H	-3.608833	-0.181982	-1.832067
H	-3.473523	-1.371190	2.059906
H	-4.300172	-2.149399	0.746517
H	-4.480816	1.930848	-1.285755
H	-3.434676	2.171605	0.080924
H	-5.829102	-0.481739	1.846572
H	-5.951903	1.580190	0.646712
H	1.262021	-1.099019	1.384698

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	C17	1.763170
Cl2	C17	1.762250
Cl3	C18	1.765288
Cl4	C18	1.763273
S5	C17	1.841669
S5	N8	1.681824
O6	C13	1.196494
O7	C14	1.190824
N8	C14	1.412004
N8	C13	1.398206
C9	H19	1.097684
C9	C11	1.523871
C9	C10	1.530745
C9	C13	1.512604
C10	H20	1.089602
C10	C12	1.538290
C10	C14	1.511976
C11	C15	1.492969
C11	H22	1.093373
C11	H21	1.093538
C12	H24	1.096198
C12	H23	1.090968
C12	C16	1.494614
C15	H25	1.083572
C15	C16	1.326024
C16	H26	1.083339
C17	C18	1.537859
C18	H27	1.088078

Total SCF energy

	Value	Units
Total Energy	-2830.77741110	Eh
Nuclear Repulsion	2168.59963607	Eh
Electronic Energy	-4999.37704716	Eh
One Electron Energy	-8216.00479121	Eh
Two Electron Energy	3216.62774404	Eh
Potential Energy	-5655.89063558	Eh
Kinetic Energy	2825.11322448	Eh
Virial Ratio	2.00200494
Dispersion correction	-0.015582559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.86855	42.12008	-1.74847
y	1.34441	-1.84078	-0.49637
z	3.28898	-3.19686	0.09212
μ [Debye]			4.62580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2830.7774111	Eh
Final Single Point Energy	-2830.79299366
Nuclear Repulsion	2168.59963607	Eh
Dispersion correction	-0.015582559	Eh

Report data

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