oxadiargyl_CONF12_water

Title:	oxadiargyl_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362997
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_CONF12_water
Cl	0.191902	-3.185689	-0.670265
Cl	-4.603865	-0.795456	-0.520500
O	3.232600	-0.611234	0.916757
O	1.699659	-1.981441	1.879022
O	-3.129564	1.561529	0.133935
N	1.231957	-0.479991	0.160987
N	1.959868	0.476803	-0.497618
C	4.361294	1.135382	-0.389932
C	3.140443	0.361712	-0.027206
C	3.982665	2.246609	-1.365424
C	5.369498	0.184492	-1.046400
C	4.964771	1.742365	0.881659
C	-0.157741	-0.580189	-0.006162
C	1.987769	-1.137720	1.073617
C	-0.931801	0.559609	0.171555
C	-0.753568	-1.781704	-0.358514
C	-2.306159	0.512595	-0.000458
C	-2.131919	-1.848299	-0.503646
C	-2.895669	-0.714098	-0.326534
C	-2.557347	2.826114	0.440897
C	-3.639365	3.793659	0.503971
C	-4.518163	4.607522	0.580786
H	4.880500	2.801497	-1.638550
H	3.543123	1.854004	-2.282529
H	3.278361	2.951686	-0.922478
H	5.665216	-0.626839	-0.380311
H	6.269834	0.740940	-1.309570
H	4.964986	-0.252410	-1.960627
H	5.282189	0.979140	1.592865
H	4.257693	2.405824	1.382221
H	5.844060	2.329797	0.615205
H	-0.433352	1.478731	0.447486
H	-2.605615	-2.782441	-0.772470
H	-2.029603	2.794245	1.399652
H	-1.837965	3.125049	-0.328630
H	-5.298249	5.332991	0.650190

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	1.721126
Cl2	C19	1.721097
O3	C9	1.358743
O3	C14	1.360660
O4	C14	1.201478
O5	C20	1.421560
O5	C17	1.340269
N6	C13	1.403296
N6	C14	1.355269
N6	N7	1.370792
N7	C9	1.276045
C8	C12	1.532826
C8	C10	1.526358
C8	C11	1.533498
C8	C9	1.490172
C10	H23	1.090232
C10	H25	1.090586
C10	H24	1.090146
C11	H26	1.090588
C11	H27	1.090641
C11	H28	1.091020
C12	H29	1.090450
C12	H31	1.090515
C12	H30	1.091192
C13	C15	1.389205
C13	C16	1.386651
C15	H32	1.081376
C15	C17	1.385878
C16	C18	1.387570
C17	C19	1.399508
C18	H33	1.081330
C18	C19	1.378802
C20	C21	1.452888
C20	H35	1.095009
C20	H34	1.094870
C21	C22	1.200233
C22	H36	1.067547

Solvation input


CPCM Dielectric	-0.03701668Eh
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	-1835.63802884	Eh
Nuclear Repulsion	2042.55501888	Eh
Electronic Energy	-3878.19304772	Eh
One Electron Energy	-6576.65491689	Eh
Two Electron Energy	2698.46186917	Eh
Potential Energy	-3666.13535101	Eh
Kinetic Energy	1830.49732217	Eh
Virial Ratio	2.00280837
Dispersion correction	-0.017002021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.89977	-34.54585	1.35392
y	26.76373	-24.13283	2.63090
z	-1.40280	0.63751	-0.76529
μ [Debye]			7.76826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.63802884	Eh
Final Single Point Energy	-1835.65503086
CPCM Dielectric	-0.03701668	Eh
Nuclear Repulsion	2042.55501888	Eh
Dispersion correction	-0.017002021	Eh

Report data

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