tecloftalam_CONF7_water

Title:	tecloftalam_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400707
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H5Cl6NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
tecloftalam_CONF7_water
Cl	0.654660	-3.267146	-0.156570
Cl	3.680147	2.082984	0.659780
Cl	3.686126	-3.073048	-0.794713
Cl	5.191143	-0.404666	-0.351696
Cl	-2.585749	2.370546	-0.657024
Cl	-5.692709	2.573431	-0.461081
O	-1.005297	-1.316268	1.916169
O	0.794834	2.771821	0.379240
O	-0.019208	1.655030	2.140033
N	-1.481454	-0.303182	-0.069403
C	0.800479	-0.672163	0.516995
C	1.458498	0.544000	0.662573
C	-0.657790	-0.801320	0.874461
C	1.488980	-1.787140	0.068272
C	2.820681	0.625235	0.396839
C	-2.876864	-0.216472	0.062131
C	2.845809	-1.704407	-0.222513
C	3.516674	-0.499194	-0.038199
C	-3.515037	0.995217	-0.208224
C	-3.634826	-1.318002	0.437079
C	0.669385	1.718629	1.153607
C	-4.899130	1.086692	-0.114048
C	-5.010014	-1.208210	0.548904
C	-5.649254	-0.011817	0.271193
H	-1.056710	0.126129	-0.881705
H	-3.151413	-2.266680	0.620288
H	-5.594556	-2.068573	0.842837
H	-6.724540	0.068880	0.347112
H	0.304383	3.527714	0.743875

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	C14	1.713786
Cl2	C15	1.712557
Cl3	C17	1.704912
Cl4	C18	1.706184
Cl5	C19	1.719456
Cl6	C22	1.720637
O7	C13	1.212884
O8	H29	0.972047
O8	C21	1.313238
O9	C21	1.204675
N10	C13	1.348126
N10	C16	1.404275
N10	H25	1.012201
C11	C13	1.506988
C11	C12	1.390408
C11	C14	1.385121
C12	C15	1.390236
C12	C21	1.497854
C14	C17	1.390103
C15	C18	1.392122
C16	C20	1.388690
C16	C19	1.395904
C17	C18	1.391607
C19	C22	1.390306
C20	C23	1.384089
C20	H26	1.080390
C22	C24	1.384853
C23	C24	1.384596
C23	H27	1.080884
C24	H28	1.080979

Solvation input


CPCM Dielectric	-0.04237848Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3578.29832761	Eh
Nuclear Repulsion	3008.23031850	Eh
Electronic Energy	-6586.52864611	Eh
One Electron Energy	-10917.59394064	Eh
Two Electron Energy	4331.06529453	Eh
Potential Energy	-7149.52302098	Eh
Kinetic Energy	3571.22469336	Eh
Virial Ratio	2.00198073
Dispersion correction	-0.018707793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.98438	21.72459	-0.25979
y	-0.79153	1.21536	0.42384
z	4.45818	-6.44774	-1.98956
μ [Debye]			5.21253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3578.29832761	Eh
Final Single Point Energy	-3578.31703541
CPCM Dielectric	-0.04237848	Eh
Nuclear Repulsion	3008.2303185	Eh
Dispersion correction	-0.018707793	Eh

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