clomeprop_CONF27_water

Title:	clomeprop_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377888
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_CONF27_water
Cl	-1.209452	1.713316	-0.996162
Cl	-5.822850	-0.765633	0.403369
O	0.026161	-0.629183	0.226714
O	2.808787	-0.728756	-1.942056
N	2.520796	0.009252	0.196154
C	0.672094	-1.049385	-0.975484
C	-1.331928	-0.663205	0.233794
C	2.113066	-0.558282	-0.952734
C	0.639969	-2.559281	-1.134788
C	-3.468100	0.405994	-0.295057
C	-2.071549	0.382467	-0.310326
C	-1.997217	-1.723744	0.826323
C	3.786362	0.494540	0.548848
C	-4.092664	-0.685233	0.310175
C	-3.378148	-1.733298	0.869125
C	-4.209189	1.557402	-0.896627
C	3.911328	1.005604	1.842741
C	4.899349	0.490815	-0.291606
C	5.122640	1.500549	2.291777
C	6.108770	0.991338	0.173922
C	6.233918	1.496702	1.458621
H	0.195498	-0.582806	-1.843941
H	1.134847	-3.058608	-0.301569
H	1.138415	-2.847566	-2.058584
H	-0.386796	-2.919012	-1.198091
H	1.818545	0.091044	0.917811
H	-1.432587	-2.535443	1.264856
H	-3.895972	-2.559617	1.334907
H	-3.978706	2.486125	-0.373494
H	-5.284849	1.416895	-0.858419
H	-3.931019	1.696872	-1.941270
H	3.052122	1.011811	2.503100
H	4.841042	0.107305	-1.296416
H	5.195533	1.889514	3.298693
H	6.964381	0.981532	-0.488516
H	7.182384	1.882325	1.807062

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	1.727640
Cl2	C14	1.734558
O3	C6	1.427963
O3	C7	1.358534
O4	C8	1.221412
N5	C13	1.400555
N5	H26	1.010265
N5	C8	1.344724
C6	C8	1.522531
C6	C9	1.518616
C6	H22	1.095015
C7	C12	1.385079
C7	C11	1.391595
C9	H25	1.089798
C9	H23	1.090177
C9	H24	1.088557
C10	C11	1.396833
C10	C16	1.495607
C10	C14	1.395408
C12	H27	1.081653
C12	C15	1.381627
C13	C17	1.396768
C13	C18	1.394674
C14	C15	1.386145
C15	H28	1.080693
C16	H30	1.085471
C16	H31	1.090004
C16	H29	1.090558
C17	C19	1.383431
C17	H32	1.083673
C18	H33	1.077090
C18	C20	1.389222
C19	H34	1.081890
C19	C21	1.388921
C20	H35	1.082123
C20	C21	1.386184
C21	H36	1.081529

Solvation input


CPCM Dielectric	-0.02602778Eh
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	-1744.45285760	Eh
Nuclear Repulsion	1848.07674498	Eh
Electronic Energy	-3592.52960258	Eh
One Electron Energy	-6064.10551764	Eh
Two Electron Energy	2471.57591507	Eh
Potential Energy	-3483.99896850	Eh
Kinetic Energy	1739.54611090	Eh
Virial Ratio	2.00282071
Dispersion correction	-0.016958975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.34638	-22.27681	-0.93043
y	-4.09458	3.77101	-0.32357
z	1.50828	-0.12510	1.38318
μ [Debye]			4.31625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.4528576	Eh
Final Single Point Energy	-1744.46981657
CPCM Dielectric	-0.02602778	Eh
Nuclear Repulsion	1848.07674498	Eh
Dispersion correction	-0.016958975	Eh

Report data

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