clomeprop_CONF30_water

Title:	clomeprop_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377884
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_CONF30_water
Cl	-2.505785	-2.674505	0.034240
Cl	-4.436252	2.349069	-0.581822
O	-0.089137	-1.288313	0.905921
O	2.272722	-1.095744	-1.720785
N	2.363107	-0.221259	0.383709
C	0.666423	-1.878105	-0.151338
C	-1.093486	-0.448602	0.528449
C	1.841275	-1.002258	-0.583134
C	1.180397	-3.222266	0.328752
C	-3.386156	-0.142205	-0.274415
C	-2.313634	-0.958108	0.090839
C	-0.933069	0.923943	0.618212
C	3.472323	0.634059	0.333920
C	-3.174858	1.233067	-0.167791
C	-1.975514	1.765011	0.276849
C	-4.671388	-0.749224	-0.740882
C	3.756791	1.348614	1.499944
C	4.288823	0.803449	-0.783851
C	4.835258	2.213862	1.551432
C	5.367368	1.676188	-0.716654
C	5.651000	2.384688	0.440279
H	0.043656	-2.016477	-1.039339
H	1.800002	-3.118930	1.219753
H	1.777131	-3.696266	-0.448926
H	0.344858	-3.881303	0.560429
H	1.903919	-0.262376	1.282638
H	-0.000964	1.342389	0.971936
H	-1.848351	2.835403	0.354116
H	-5.124003	-1.356158	0.043925
H	-4.505410	-1.400779	-1.598960
H	-5.396599	0.003226	-1.034350
H	3.128478	1.223346	2.374218
H	4.102056	0.269344	-1.700108
H	5.036540	2.755672	2.465926
H	5.993486	1.795709	-1.591107
H	6.495617	3.059212	0.477885

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	1.734358
O3	C7	1.362467
O3	C6	1.427068
O4	C8	1.220302
N5	C13	1.401573
N5	H26	1.010256
N5	C8	1.347981
C6	C9	1.517045
C6	H22	1.093404
C6	C8	1.527689
C7	C12	1.384800
C7	C11	1.392789
C9	H24	1.088830
C9	H23	1.090170
C9	H25	1.089096
C10	C14	1.395489
C10	C16	1.495956
C10	C11	1.396213
C12	C15	1.382250
C12	H27	1.081220
C13	C18	1.394553
C13	C17	1.396826
C14	C15	1.385314
C15	H28	1.080685
C16	H30	1.090124
C16	H29	1.090482
C16	H31	1.085466
C17	C19	1.383617
C17	H32	1.083893
C18	C20	1.389046
C18	H33	1.076883
C19	H34	1.081837
C19	C21	1.388984
C20	H35	1.082117
C20	C21	1.385970
C21	H36	1.081561

Solvation input


CPCM Dielectric	-0.02715507Eh
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	-1744.45187392	Eh
Nuclear Repulsion	1867.72386080	Eh
Electronic Energy	-3612.17573472	Eh
One Electron Energy	-6103.30858918	Eh
Two Electron Energy	2491.13285445	Eh
Potential Energy	-3483.98518483	Eh
Kinetic Energy	1739.53331091	Eh
Virial Ratio	2.00282752
Dispersion correction	-0.017580081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.33139	-22.38057	-0.04918
y	-1.88888	2.20094	0.31207
z	2.83702	-1.31541	1.52162
μ [Debye]			3.95012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.45187392	Eh
Final Single Point Energy	-1744.469454
CPCM Dielectric	-0.02715507	Eh
Nuclear Repulsion	1867.7238608	Eh
Dispersion correction	-0.017580081	Eh

Report data

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