clomeprop_CONF29_water

Title:	clomeprop_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377886
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_CONF29_water
Cl	-2.525321	-2.653173	0.138860
Cl	-4.394410	2.374776	-0.613601
O	-0.084578	-1.275140	0.947978
O	2.237795	-1.178576	-1.713976
N	2.372317	-0.258831	0.369213
C	0.655698	-1.911896	-0.093471
C	-1.078684	-0.433090	0.550782
C	1.828360	-1.056787	-0.570787
C	1.167248	-3.236954	0.437455
C	-3.374718	-0.119905	-0.240303
C	-2.309542	-0.938725	0.139704
C	-0.899173	0.939362	0.597872
C	3.468740	0.608693	0.279134
C	-3.144096	1.254808	-0.177384
C	-1.933763	1.783579	0.240762
C	-4.671596	-0.724419	-0.676039
C	4.257491	0.769335	-0.859562
C	3.766637	1.348686	1.425512
C	5.320631	1.662997	-0.832912
C	4.829866	2.233767	1.436814
C	5.616259	2.398912	0.304023
H	0.022198	-2.082921	-0.968054
H	1.750813	-3.749086	-0.325985
H	0.330657	-3.879253	0.708872
H	1.799203	-3.099445	1.315045
H	1.925196	-0.277342	1.274930
H	0.040987	1.356240	0.931749
H	-1.791883	2.853974	0.284943
H	-5.396879	0.028214	-0.968881
H	-5.114855	-1.316651	0.125054
H	-4.523543	-1.389955	-1.526722
H	4.059936	0.213667	-1.760827
H	3.160113	1.228300	2.315706
H	5.925251	1.777752	-1.722992
H	5.041628	2.795786	2.336593
H	6.448250	3.089899	0.309886

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	1.727974
Cl2	C14	1.734329
O3	C7	1.362006
O3	C6	1.427614
O4	C8	1.220390
N5	C13	1.401019
N5	H26	1.010239
N5	C8	1.347673
C6	C9	1.516359
C6	H22	1.093374
C6	C8	1.527802
C7	C12	1.384943
C7	C11	1.392718
C9	H25	1.090156
C9	H23	1.088884
C9	H24	1.089082
C10	C14	1.395343
C10	C16	1.495726
C10	C11	1.396235
C12	C15	1.382247
C12	H27	1.081278
C13	C17	1.394476
C13	C18	1.396608
C14	C15	1.385406
C15	H28	1.080661
C16	H30	1.090398
C16	H31	1.090192
C16	H29	1.085471
C17	C19	1.389104
C17	H32	1.077067
C18	C20	1.383457
C18	H33	1.083886
C19	H34	1.082117
C19	C21	1.386214
C20	H35	1.081809
C20	C21	1.388849
C21	H36	1.081530

Solvation input


CPCM Dielectric	-0.02712677Eh
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	-1744.45180571	Eh
Nuclear Repulsion	1869.25825992	Eh
Electronic Energy	-3613.71006563	Eh
One Electron Energy	-6106.37953452	Eh
Two Electron Energy	2492.66946890	Eh
Potential Energy	-3483.98916833	Eh
Kinetic Energy	1739.53736263	Eh
Virial Ratio	2.00282514
Dispersion correction	-0.017613817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.22472	-22.24177	-0.01705
y	-1.95517	2.30146	0.34629
z	2.74295	-1.22174	1.52122
μ [Debye]			3.96578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.45180571	Eh
Final Single Point Energy	-1744.46941953
CPCM Dielectric	-0.02712677	Eh
Nuclear Repulsion	1869.25825992	Eh
Dispersion correction	-0.017613817	Eh

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