clomeprop_CONF28_water

Title:	clomeprop_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377887
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_CONF28_water
Cl	-1.387239	1.588599	-1.402360
Cl	-5.799111	-0.838228	0.601924
O	0.025069	-0.389047	0.216749
O	2.828311	-0.843747	-1.866783
N	2.566937	0.050042	0.214758
C	0.678933	-1.010054	-0.890471
C	-1.327929	-0.501114	0.274067
C	2.137615	-0.574925	-0.896014
C	0.598040	-2.526150	-0.833219
C	-3.539443	0.311747	-0.385823
C	-2.144653	0.368796	-0.441783
C	-1.911815	-1.458827	1.087140
C	3.848982	0.514808	0.534385
C	-4.079932	-0.672477	0.442217
C	-3.287904	-1.542696	1.175170
C	-4.365258	1.275516	-1.177117
C	3.991625	1.116550	1.786730
C	4.961024	0.409945	-0.300780
C	5.218999	1.603225	2.199792
C	6.186512	0.903930	0.128067
C	6.328902	1.500446	1.371240
H	0.243295	-0.658162	-1.831031
H	1.047360	-2.916245	0.080425
H	1.119946	-2.955960	-1.686559
H	-0.436657	-2.863606	-0.886611
H	1.868297	0.210717	0.926703
H	-1.287095	-2.131967	1.658641
H	-3.741745	-2.288282	1.812480
H	-5.428861	1.086412	-1.071493
H	-4.122792	1.217603	-2.238299
H	-4.179024	2.301699	-0.858302
H	3.133220	1.201325	2.442689
H	4.889675	-0.046531	-1.273703
H	5.305205	2.064208	3.174729
H	7.040927	0.815762	-0.530079
H	7.289741	1.879850	1.691395

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	1.727514
Cl2	C14	1.734519
O3	C6	1.427979
O3	C7	1.358841
O4	C8	1.221359
N5	C13	1.400646
N5	H26	1.010337
N5	C8	1.344885
C6	C8	1.522209
C6	H22	1.094651
C6	C9	1.519332
C7	C11	1.391482
C7	C12	1.385361
C9	H25	1.089645
C9	H24	1.088720
C9	H23	1.090325
C10	C11	1.397077
C10	C16	1.495649
C10	C14	1.395161
C12	H27	1.081668
C12	C15	1.381450
C13	C17	1.396713
C13	C18	1.394681
C14	C15	1.386293
C15	H28	1.080756
C16	H31	1.090586
C16	H30	1.090069
C16	H29	1.085435
C17	C19	1.383445
C17	H32	1.083664
C18	H33	1.077052
C18	C20	1.389155
C19	H34	1.081868
C19	C21	1.388865
C20	H35	1.082107
C20	C21	1.386213
C21	H36	1.081507

Solvation input


CPCM Dielectric	-0.02623537Eh
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	-1744.45244457	Eh
Nuclear Repulsion	1843.04799590	Eh
Electronic Energy	-3587.50044047	Eh
One Electron Energy	-6054.04294592	Eh
Two Electron Energy	2466.54250546	Eh
Potential Energy	-3483.99737395	Eh
Kinetic Energy	1739.54492939	Eh
Virial Ratio	2.00282115
Dispersion correction	-0.016885783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.67884	-22.55572	-0.87688
y	-3.95622	3.72327	-0.23295
z	2.42486	-0.93292	1.49193
μ [Debye]			4.43837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.45244457	Eh
Final Single Point Energy	-1744.46933035
CPCM Dielectric	-0.02623537	Eh
Nuclear Repulsion	1843.0479959	Eh
Dispersion correction	-0.016885783	Eh

Report data

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