clomeprop_CONF23_water

Title:	clomeprop_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377891
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_CONF23_water
Cl	-0.844722	1.661601	-0.503270
Cl	-5.807986	-0.419373	0.143346
O	0.003981	-1.018923	0.189651
O	2.768771	-0.687700	-1.997286
N	2.423872	-0.112258	0.182047
C	0.655993	-1.218512	-1.066225
C	-1.347667	-0.879657	0.150484
C	2.061745	-0.634727	-1.002584
C	0.704469	-2.693555	-1.420727
C	-3.304649	0.540347	-0.193927
C	-1.922996	0.350858	-0.168073
C	-2.160841	-1.952470	0.467913
C	3.646785	0.445742	0.574356
C	-4.082551	-0.572834	0.134422
C	-3.535780	-1.798805	0.466655
C	-3.949604	1.844655	-0.539924
C	3.724002	0.893237	1.895231
C	4.762584	0.570654	-0.252984
C	4.891327	1.452438	2.383487
C	5.927806	1.133608	0.252220
C	6.005414	1.576653	1.563473
H	0.128392	-0.674396	-1.856865
H	-0.304896	-3.099386	-1.490072
H	1.258822	-3.263891	-0.675265
H	1.177163	-2.835356	-2.390806
H	1.711526	-0.127985	0.898157
H	-1.718205	-2.903637	0.731181
H	-4.173588	-2.633817	0.719589
H	-3.227485	2.596348	-0.842607
H	-4.504904	2.241326	0.310804
H	-4.658700	1.719928	-1.358264
H	2.862347	0.798241	2.545618
H	4.739706	0.238431	-1.277391
H	4.927793	1.790424	3.410576
H	6.786757	1.223490	-0.399801
H	6.919859	2.012301	1.942599

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	1.730052
Cl2	C14	1.732269
O3	C7	1.359368
O3	C6	1.429049
O4	C8	1.221525
N5	C13	1.400281
N5	H26	1.010197
N5	C8	1.344418
C6	C9	1.517819
C6	H22	1.095234
C6	C8	1.523481
C7	C12	1.383091
C7	C11	1.395224
C9	H24	1.090094
C9	H25	1.088393
C9	H23	1.090103
C10	C14	1.397182
C10	C11	1.394826
C10	C16	1.495627
C12	H27	1.081645
C12	C15	1.383500
C13	C18	1.394669
C13	C17	1.396755
C14	C15	1.382875
C15	H28	1.080750
C16	H29	1.085410
C16	H31	1.089979
C16	H30	1.090616
C17	C19	1.383383
C17	H32	1.083733
C18	C20	1.389205
C18	H33	1.077175
C19	H34	1.081885
C19	C21	1.388900
C20	C21	1.386253
C20	H35	1.082131
C21	H36	1.081543

Solvation input


CPCM Dielectric	-0.02585877Eh
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	-1744.45288688	Eh
Nuclear Repulsion	1861.30116398	Eh
Electronic Energy	-3605.75405085	Eh
One Electron Energy	-6090.61787386	Eh
Two Electron Energy	2484.86382300	Eh
Potential Energy	-3483.99988068	Eh
Kinetic Energy	1739.54699380	Eh
Virial Ratio	2.00282021
Dispersion correction	-0.017259938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.18798	-21.28445	-1.09647
y	-4.46262	4.03975	-0.42287
z	0.70476	0.55383	1.25858
μ [Debye]			4.37684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.45288688	Eh
Final Single Point Energy	-1744.47014681
CPCM Dielectric	-0.02585877	Eh
Nuclear Repulsion	1861.30116398	Eh
Dispersion correction	-0.017259938	Eh

Report data

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