oxadiargyl_CONF8_water

Title:	oxadiargyl_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362992
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
oxadiargyl_CONF8_water
Cl	0.236362	-3.055382	-0.723779
Cl	-4.721369	-1.121904	-0.057322
O	3.081056	0.104321	-1.104304
O	1.629301	-0.808200	-2.593650
O	-3.428732	1.402595	0.252549
N	1.072890	-0.185273	-0.420481
N	1.745368	0.429386	0.603429
C	4.108342	1.181284	0.849413
C	2.933219	0.577494	0.160791
C	5.192778	0.109388	1.008834
C	3.681696	1.693701	2.221820
C	4.638400	2.343366	0.001956
C	-0.307069	-0.428735	-0.346066
C	1.867333	-0.363662	-1.502438
C	-1.159246	0.638788	-0.097637
C	-0.814128	-1.710713	-0.497012
C	-2.526746	0.438017	0.008038
C	-2.182960	-1.920349	-0.424877
C	-3.024767	-0.856795	-0.170569
C	-2.971758	2.702716	0.592439
C	-2.300915	2.726569	1.887445
C	-1.747047	2.728384	2.953066
H	6.052423	0.540881	1.522718
H	4.834253	-0.732592	1.602447
H	5.538945	-0.271825	0.047792
H	3.303759	0.892571	2.857149
H	2.913611	2.464246	2.148968
H	4.546041	2.132104	2.720922
H	3.876187	3.109834	-0.145368
H	4.987312	2.014096	-0.976943
H	5.482918	2.805435	0.514216
H	-0.724353	1.623807	0.002754
H	-2.589282	-2.914985	-0.545786
H	-2.322938	3.114060	-0.186441
H	-3.866456	3.323715	0.624644
H	-1.249637	2.732972	3.897182

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	C16	1.721362
Cl2	C19	1.720920
O3	C9	1.358755
O3	C14	1.360383
O4	C14	1.202089
O5	C20	1.419389
O5	C17	1.343047
N6	C13	1.403246
N6	N7	1.370556
N6	C14	1.354102
N7	C9	1.276266
C8	C11	1.525811
C8	C12	1.532834
C8	C10	1.533094
C8	C9	1.489858
C10	H23	1.090529
C10	H24	1.090801
C10	H25	1.090301
C11	H26	1.090087
C11	H28	1.090134
C11	H27	1.090413
C12	H30	1.090138
C12	H29	1.090938
C12	H31	1.090472
C13	C15	1.388354
C13	C16	1.386853
C15	H32	1.081422
C15	C17	1.386194
C16	C18	1.386669
C17	C19	1.398736
C18	H33	1.081211
C18	C19	1.380021
C20	H35	1.089569
C20	H34	1.093995
C20	C21	1.458643
C21	C22	1.200967
C22	H36	1.067142

Solvation input


CPCM Dielectric	-0.03551346Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1835.63817211	Eh
Nuclear Repulsion	2076.36944158	Eh
Electronic Energy	-3912.00761368	Eh
One Electron Energy	-6644.75241267	Eh
Two Electron Energy	2732.74479899	Eh
Potential Energy	-3666.14307612	Eh
Kinetic Energy	1830.50490402	Eh
Virial Ratio	2.00280429
Dispersion correction	-0.017748657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.03536	-34.07319	0.96216
y	24.98234	-22.79488	2.18746
z	13.78831	-12.02352	1.76479
μ [Debye]			7.55098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.63817211	Eh
Final Single Point Energy	-1835.65592076
CPCM Dielectric	-0.03551346	Eh
Nuclear Repulsion	2076.36944158	Eh
Dispersion correction	-0.017748657	Eh

Report data

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