clomeprop_CONF21_water

Title:	clomeprop_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377893
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_CONF21_water
Cl	-0.817164	1.631820	-0.510244
Cl	-5.811853	-0.373596	0.141914
O	-0.001948	-1.076562	0.192888
O	2.749917	-0.681472	-2.001035
N	2.409195	-0.141696	0.188479
C	0.653850	-1.262626	-1.063367
C	-1.349351	-0.908125	0.149970
C	2.049014	-0.654475	-1.001069
C	0.728712	-2.737358	-1.414525
C	-3.277722	0.557227	-0.196640
C	-1.900446	0.329917	-0.167473
C	-2.190789	-1.962669	0.461265
C	3.622395	0.437063	0.580269
C	-4.084950	-0.534644	0.125976
C	-3.559994	-1.774329	0.455724
C	-3.811511	1.908549	-0.551083
C	3.698389	0.869157	1.906319
C	4.730527	0.595085	-0.251696
C	4.857026	1.445608	2.395180
C	5.886968	1.175391	0.254085
C	5.963434	1.603139	1.570490
H	0.115156	-0.730290	-1.854260
H	1.293008	-3.296120	-0.667773
H	1.204107	-2.873466	-2.384129
H	-0.273822	-3.160190	-1.481892
H	1.700626	-0.177787	0.907602
H	-1.773529	-2.925766	0.722687
H	-4.216653	-2.595947	0.704289
H	-3.451654	2.224827	-1.530257
H	-3.486646	2.658595	0.170863
H	-4.896496	1.926082	-0.577929
H	2.843001	0.747714	2.560525
H	4.708862	0.274901	-1.279942
H	4.892704	1.771078	3.426337
H	6.739882	1.291103	-0.401780
H	6.871003	2.052763	1.949814

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	1.727988
Cl2	C14	1.734470
O3	C7	1.358568
O3	C6	1.429289
O4	C8	1.221444
N5	C13	1.400113
N5	H26	1.010203
N5	C8	1.344506
C6	C9	1.517811
C6	H22	1.095027
C6	C8	1.523224
C7	C12	1.384552
C7	C11	1.391842
C9	H23	1.090084
C9	H24	1.088420
C9	H25	1.090137
C10	C14	1.395665
C10	C11	1.396213
C10	C16	1.495537
C12	H27	1.081667
C12	C15	1.382109
C13	C18	1.394666
C13	C17	1.396742
C14	C15	1.386049
C15	H28	1.080760
C16	H29	1.090097
C16	H31	1.085459
C16	H30	1.090556
C17	C19	1.383373
C17	H32	1.083708
C18	C20	1.389217
C18	H33	1.077162
C19	H34	1.081891
C19	C21	1.388909
C20	C21	1.386267
C20	H35	1.082132
C21	H36	1.081541

Solvation input


CPCM Dielectric	-0.02585861Eh
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	-1744.45285671	Eh
Nuclear Repulsion	1863.23722945	Eh
Electronic Energy	-3607.69008616	Eh
One Electron Energy	-6094.46707434	Eh
Two Electron Energy	2486.77698818	Eh
Potential Energy	-3484.00136242	Eh
Kinetic Energy	1739.54850571	Eh
Virial Ratio	2.00281932
Dispersion correction	-0.017296225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.48433	-21.50502	-1.02069
y	-4.37866	3.95592	-0.42274
z	0.71663	0.53434	1.25096
μ [Debye]			4.24216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.45285671	Eh
Final Single Point Energy	-1744.47015293
CPCM Dielectric	-0.02585861	Eh
Nuclear Repulsion	1863.23722945	Eh
Dispersion correction	-0.017296225	Eh

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