clomeprop_CONF31_water

Title:	clomeprop_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377883
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_CONF31_water
Cl	-2.542689	-2.652398	0.063035
Cl	-4.303522	2.434286	-0.544046
O	-0.085500	-1.350775	0.945532
O	2.203606	-1.175577	-1.737393
N	2.363461	-0.310479	0.367198
C	0.653046	-1.964240	-0.111033
C	-1.058982	-0.476359	0.566971
C	1.812050	-1.088794	-0.584876
C	1.177867	-3.292798	0.396721
C	-3.337959	-0.091367	-0.241369
C	-2.293941	-0.943437	0.124011
C	-0.853923	0.890010	0.664091
C	3.429814	0.593270	0.276134
C	-3.081724	1.275596	-0.128721
C	-1.867390	1.765942	0.323297
C	-4.639826	-0.655231	-0.714995
C	4.190833	0.803451	-0.873338
C	3.725072	1.318689	1.432422
C	5.223934	1.731606	-0.847531
C	4.759008	2.237899	1.442956
C	5.517279	2.452833	0.299392
H	0.014984	-2.128109	-0.983645
H	0.347511	-3.945698	0.662412
H	1.813589	-3.164403	1.272973
H	1.760747	-3.788355	-0.378119
H	1.935521	-0.362451	1.280815
H	0.089668	1.277218	1.023441
H	-1.705770	2.831192	0.406471
H	-4.493496	-1.285426	-1.592538
H	-5.350210	0.120986	-0.981584
H	-5.100459	-1.274637	0.055063
H	3.994624	0.259756	-1.782199
H	3.139878	1.160012	2.330897
H	5.807027	1.885055	-1.746091
H	4.969783	2.787657	2.350503
H	6.326125	3.170765	0.304492

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	1.728046
Cl2	C14	1.734315
O3	C7	1.362196
O3	C6	1.427627
O4	C8	1.220304
N5	C13	1.400773
N5	H26	1.010213
N5	C8	1.347692
C6	C9	1.516020
C6	H22	1.093356
C6	C8	1.527816
C7	C12	1.385080
C7	C11	1.392659
C9	H24	1.090158
C9	H25	1.088900
C9	H23	1.089202
C10	C14	1.395326
C10	C16	1.495701
C10	C11	1.396245
C12	C15	1.382213
C12	H27	1.081400
C13	C17	1.394493
C13	C18	1.396571
C14	C15	1.385412
C15	H28	1.080646
C16	H31	1.090338
C16	H29	1.090248
C16	H30	1.085462
C17	C19	1.389041
C17	H32	1.077094
C18	C20	1.383503
C18	H33	1.083922
C19	H34	1.082106
C19	C21	1.386237
C20	H35	1.081805
C20	C21	1.388852
C21	H36	1.081519

Solvation input


CPCM Dielectric	-0.02722707Eh
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	-1744.45176846	Eh
Nuclear Repulsion	1873.09147046	Eh
Electronic Energy	-3617.54323892	Eh
One Electron Energy	-6114.05355226	Eh
Two Electron Energy	2496.51031335	Eh
Potential Energy	-3483.99059465	Eh
Kinetic Energy	1739.53882618	Eh
Virial Ratio	2.00282428
Dispersion correction	-0.017687637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.00369	-21.98569	0.01800
y	-2.04237	2.34715	0.30478
z	2.65185	-1.11073	1.54113
μ [Debye]			3.99336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.45176846	Eh
Final Single Point Energy	-1744.4694561
CPCM Dielectric	-0.02722707	Eh
Nuclear Repulsion	1873.09147046	Eh
Dispersion correction	-0.017687637	Eh

Report data

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