clomeprop_CONF26_water

Title:	clomeprop_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377889
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_CONF26_water
Cl	-1.109670	1.732782	-0.801053
Cl	-5.828156	-0.698746	0.305696
O	0.023919	-0.751539	0.217958
O	2.796929	-0.685807	-1.971398
N	2.492869	-0.011638	0.185508
C	0.667449	-1.081047	-1.013578
C	-1.334987	-0.738089	0.206649
C	2.098557	-0.560157	-0.977365
C	0.660652	-2.579214	-1.260886
C	-3.424675	0.448629	-0.251082
C	-2.029777	0.377849	-0.250011
C	-2.044226	-1.823462	0.692893
C	3.748921	0.486660	0.553993
C	-4.095133	-0.670139	0.245662
C	-3.425301	-1.788240	0.717422
C	-4.118638	1.673525	-0.757120
C	3.861374	0.967233	1.860740
C	4.864484	0.522268	-0.282347
C	5.062848	1.470523	2.326432
C	6.064358	1.029844	0.200201
C	6.176914	1.504894	1.497567
H	0.171148	-0.573105	-1.847340
H	1.182398	-3.115497	-0.467952
H	1.142356	-2.805223	-2.210115
H	-0.360990	-2.953612	-1.321323
H	1.790207	0.029925	0.910076
H	-1.514233	-2.690012	1.064772
H	-3.977965	-2.634621	1.099883
H	-5.198805	1.565938	-0.746196
H	-3.819378	1.896297	-1.781354
H	-3.867467	2.543555	-0.149293
H	2.999714	0.942233	2.517471
H	4.815118	0.162778	-1.296566
H	5.126154	1.835338	3.342995
H	6.922695	1.049987	-0.458507
H	7.118028	1.896288	1.859374

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	1.728030
Cl2	C14	1.734298
O3	C6	1.428071
O3	C7	1.359020
O4	C8	1.221316
N5	C13	1.400624
N5	H26	1.010178
N5	C8	1.344853
C6	C8	1.523387
C6	C9	1.518457
C6	H22	1.095207
C7	C12	1.384734
C7	C11	1.391614
C9	H25	1.089761
C9	H23	1.090212
C9	H24	1.088189
C10	C14	1.395676
C10	C11	1.396693
C10	C16	1.496004
C12	H27	1.081710
C12	C15	1.381742
C13	C18	1.394709
C13	C17	1.396848
C14	C15	1.386139
C15	H28	1.080775
C16	H29	1.085567
C16	H30	1.090064
C16	H31	1.090639
C17	C19	1.383369
C17	H32	1.083687
C18	C20	1.389310
C18	H33	1.077177
C19	H34	1.081896
C19	C21	1.389007
C20	H35	1.082148
C20	C21	1.386182
C21	H36	1.081568

Solvation input


CPCM Dielectric	-0.02591658Eh
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	-1744.45293492	Eh
Nuclear Repulsion	1851.30817598	Eh
Electronic Energy	-3595.76111090	Eh
One Electron Energy	-6070.57593501	Eh
Two Electron Energy	2474.81482411	Eh
Potential Energy	-3483.99504126	Eh
Kinetic Energy	1739.54210635	Eh
Virial Ratio	2.00282306
Dispersion correction	-0.017030012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.13436	-22.09337	-0.95901
y	-4.13606	3.77446	-0.36160
z	1.13626	0.19592	1.33217
μ [Debye]			4.27229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.45293492	Eh
Final Single Point Energy	-1744.46996493
CPCM Dielectric	-0.02591658	Eh
Nuclear Repulsion	1851.30817598	Eh
Dispersion correction	-0.017030012	Eh

Report data

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