clomeprop_CONF24_water

Title:	clomeprop_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377890
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_CONF24_water
Cl	-0.934640	1.691342	-0.591995
Cl	-5.824541	-0.517785	0.189512
O	0.012369	-0.946954	0.201635
O	2.775975	-0.683745	-1.993144
N	2.443955	-0.081759	0.181253
C	0.659971	-1.181187	-1.050235
C	-1.342348	-0.843478	0.168599
C	2.072506	-0.612025	-0.997223
C	0.696230	-2.663774	-1.374523
C	-3.340040	0.517006	-0.209497
C	-1.953254	0.354598	-0.189476
C	-2.130495	-1.922138	0.532162
C	3.676262	0.460076	0.567048
C	-4.092325	-0.597927	0.163635
C	-3.506897	-1.798163	0.534978
C	-3.941499	1.827354	-0.608263
C	3.764722	0.910199	1.886373
C	4.790625	0.566514	-0.264776
C	4.941856	1.453584	2.368810
C	5.965881	1.113768	0.234595
C	6.054694	1.559081	1.544362
H	0.137815	-0.647733	-1.851690
H	1.163798	-2.828487	-2.343215
H	-0.315517	-3.064911	-1.431929
H	1.249889	-3.222466	-0.619731
H	1.734932	-0.084573	0.900679
H	-1.666199	-2.853526	0.827202
H	-4.121854	-2.639155	0.822589
H	-5.026472	1.793733	-0.617260
H	-3.611992	2.120148	-1.605360
H	-3.641088	2.619924	0.077966
H	2.903943	0.829395	2.539880
H	4.758725	0.231807	-1.288190
H	4.987063	1.793828	3.394812
H	6.823789	1.189409	-0.420618
H	6.976813	1.982235	1.919091

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	1.728144
Cl2	C14	1.734262
O3	C7	1.359065
O3	C6	1.428787
O4	C8	1.221422
N5	C13	1.400358
N5	H26	1.010097
N5	C8	1.344605
C6	C9	1.518072
C6	H22	1.095240
C6	C8	1.523815
C7	C12	1.384508
C7	C11	1.391693
C9	H25	1.090131
C9	H23	1.088170
C9	H24	1.089880
C10	C14	1.395792
C10	C11	1.396407
C10	C16	1.495921
C12	H27	1.081713
C12	C15	1.381977
C13	C18	1.394656
C13	C17	1.396801
C14	C15	1.386069
C15	H28	1.080814
C16	H30	1.090186
C16	H29	1.085531
C16	H31	1.090561
C17	C19	1.383350
C17	H32	1.083763
C18	C20	1.389275
C18	H33	1.077229
C19	H34	1.081892
C19	C21	1.388975
C20	C21	1.386247
C20	H35	1.082142
C21	H36	1.081566

Solvation input


CPCM Dielectric	-0.02584647Eh
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	-1744.45297033	Eh
Nuclear Repulsion	1857.92721479	Eh
Electronic Energy	-3602.38018512	Eh
One Electron Energy	-6083.83414187	Eh
Two Electron Energy	2481.45395675	Eh
Potential Energy	-3483.99667127	Eh
Kinetic Energy	1739.54370094	Eh
Virial Ratio	2.00282216
Dispersion correction	-0.017182205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.73132	-21.73471	-1.00339
y	-4.25335	3.86435	-0.38899
z	0.81321	0.46110	1.27431
μ [Debye]			4.23953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.45297033	Eh
Final Single Point Energy	-1744.47015254
CPCM Dielectric	-0.02584647	Eh
Nuclear Repulsion	1857.92721479	Eh
Dispersion correction	-0.017182205	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License