clomeprop_CONF57_water

Title:	clomeprop_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377877
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
clomeprop_CONF57_water
Cl	-0.484085	-1.096652	1.877799
Cl	-3.167909	2.781725	-0.785303
O	-0.657504	-2.509333	-0.641696
O	2.367242	-2.444909	0.241829
N	1.655051	-0.552462	-0.809760
C	0.579440	-2.633485	-1.368031
C	-1.254056	-1.286951	-0.676915
C	1.647160	-1.884962	-0.563896
C	0.880918	-4.100165	-1.517573
C	-1.851085	0.776428	0.497590
C	-1.263154	-0.490048	0.464584
C	-1.851478	-0.811755	-1.834357
C	2.157239	0.478084	-0.003048
C	-2.429485	1.214744	-0.693650
C	-2.438843	0.439176	-1.842767
C	-1.802110	1.595633	1.747269
C	3.182712	0.313496	0.924724
C	1.568987	1.734121	-0.159576
C	3.589420	1.398459	1.690674
C	1.987359	2.807232	0.606708
C	2.999779	2.644658	1.543517
H	0.472288	-2.178542	-2.359406
H	0.086928	-4.588628	-2.081260
H	0.981383	-4.596072	-0.553306
H	1.810313	-4.232757	-2.069928
H	1.035927	-0.235681	-1.542157
H	-1.861961	-1.418768	-2.730157
H	-2.902758	0.808283	-2.746355
H	-2.232908	1.053412	2.588766
H	-2.342151	2.531875	1.646343
H	-0.769838	1.834644	2.008812
H	3.672372	-0.637452	1.055632
H	0.773490	1.869153	-0.883622
H	4.386570	1.259589	2.409136
H	1.516643	3.771808	0.471062
H	3.327051	3.480616	2.146701

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	C11	1.723976
Cl2	C14	1.734676
O3	C6	1.439794
O3	C7	1.360637
O4	C8	1.217067
N5	C8	1.355016
N5	H26	1.009985
N5	C13	1.401785
C6	H22	1.096029
C6	C8	1.531974
C6	C9	1.504793
C7	C11	1.392177
C7	C12	1.386505
C9	H25	1.089244
C9	H24	1.088957
C9	H23	1.089385
C10	C14	1.394891
C10	C16	1.495056
C10	C11	1.396680
C12	C15	1.381990
C12	H27	1.082142
C13	C17	1.392640
C13	C18	1.395769
C14	C15	1.386385
C15	H28	1.080707
C16	H30	1.085532
C16	H31	1.091383
C16	H29	1.089820
C17	C19	1.388969
C17	H32	1.077593
C18	H33	1.084109
C18	C20	1.383399
C19	C21	1.386486
C19	H34	1.082091
C20	C21	1.388897
C20	H35	1.081841
C21	H36	1.081556

Solvation input


CPCM Dielectric	-0.03239083Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1744.44677289	Eh
Nuclear Repulsion	2011.86561044	Eh
Electronic Energy	-3756.31238333	Eh
One Electron Energy	-6392.00560608	Eh
Two Electron Energy	2635.69322275	Eh
Potential Energy	-3483.99896375	Eh
Kinetic Energy	1739.55219086	Eh
Virial Ratio	2.00281370
Dispersion correction	-0.022367059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.48320	-13.14790	-0.66469
y	-3.46038	4.60325	1.14287
z	-4.09779	2.09282	-2.00497
μ [Debye]			6.10448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.44677289	Eh
Final Single Point Energy	-1744.46913995
CPCM Dielectric	-0.03239083	Eh
Nuclear Repulsion	2011.86561044	Eh
Dispersion correction	-0.022367059	Eh

Report data

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