clomeprop_CONF56_water

Title:	clomeprop_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377878
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_CONF56_water
Cl	-0.331097	-1.291421	1.798296
Cl	-3.234960	2.765377	-0.307857
O	-0.654707	-2.468666	-0.825567
O	2.414293	-2.389348	-0.122863
N	1.599121	-0.437258	-0.970637
C	0.536453	-2.493897	-1.633747
C	-1.271165	-1.260987	-0.705918
C	1.635745	-1.784931	-0.835989
C	0.864508	-3.932756	-1.927527
C	-1.808496	0.675888	0.691237
C	-1.211136	-0.572244	0.502227
C	-1.953364	-0.693590	-1.771094
C	2.122727	0.538554	-0.111521
C	-2.474112	1.210273	-0.412012
C	-2.555038	0.541972	-1.623992
C	-1.677941	1.380808	2.003422
C	1.503485	1.789122	-0.139213
C	3.197256	0.324546	0.748476
C	1.941986	2.808366	0.687405
C	3.623417	1.355175	1.576061
C	3.004508	2.595865	1.556350
H	0.354937	-1.959505	-2.572910
H	0.048939	-4.397733	-2.479843
H	1.041707	-4.504312	-1.017585
H	1.758996	-3.989522	-2.546407
H	0.928506	-0.080024	-1.635710
H	-2.016537	-1.216417	-2.716577
H	-3.084725	0.983746	-2.456107
H	-2.230944	2.314625	2.024723
H	-0.631607	1.610534	2.212502
H	-2.043513	0.759999	2.821247
H	0.668932	1.961504	-0.809654
H	3.707782	-0.624076	0.778321
H	1.447707	3.770148	0.652671
H	4.458752	1.178994	2.241020
H	3.347694	3.389872	2.205704

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	1.723798
Cl2	C14	1.734384
O3	C6	1.439671
O3	C7	1.361185
O4	C8	1.216555
N5	C8	1.354878
N5	H26	1.009783
N5	C13	1.401589
C6	H22	1.095696
C6	C9	1.504740
C6	C8	1.532153
C7	C11	1.391972
C7	C12	1.386339
C9	H24	1.089068
C9	H25	1.089194
C9	H23	1.089224
C10	C16	1.495255
C10	C14	1.394909
C10	C11	1.396566
C12	C15	1.382123
C12	H27	1.082256
C13	C18	1.392841
C13	C17	1.395761
C14	C15	1.386388
C15	H28	1.080809
C16	H31	1.089901
C16	H30	1.091468
C16	H29	1.085486
C17	H32	1.084290
C17	C19	1.383632
C18	C20	1.388779
C18	H33	1.077688
C19	C21	1.388947
C19	H34	1.081916
C20	C21	1.386632
C20	H35	1.082125
C21	H36	1.081612

Solvation input


CPCM Dielectric	-0.03245868Eh
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	-1744.44667101	Eh
Nuclear Repulsion	2014.71951982	Eh
Electronic Energy	-3759.16619083	Eh
One Electron Energy	-6397.71405067	Eh
Two Electron Energy	2638.54785984	Eh
Potential Energy	-3484.00218293	Eh
Kinetic Energy	1739.55551192	Eh
Virial Ratio	2.00281173
Dispersion correction	-0.022483640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.17765	-12.99047	-0.81282
y	-2.71402	4.01206	1.29804
z	-5.25477	3.39727	-1.85751
μ [Debye]			6.11930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.44667101	Eh
Final Single Point Energy	-1744.46915465
CPCM Dielectric	-0.03245868	Eh
Nuclear Repulsion	2014.71951982	Eh
Dispersion correction	-0.022483640	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License