oxadiargyl_CONF7_water

Title:	oxadiargyl_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362993
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_CONF7_water
Cl	0.163301	-3.174660	-0.524805
Cl	-4.714245	-0.960786	-0.703748
O	3.037572	-0.372090	0.981339
O	1.496366	-1.725707	1.950667
O	-3.341379	1.505234	-0.304142
N	1.084304	-0.372441	0.099300
N	1.818756	0.563919	-0.581441
C	4.185456	1.322950	-0.372100
C	2.971250	0.527814	-0.034239
C	5.280938	0.370278	-0.867023
C	4.661629	2.061769	0.884467
C	3.840242	2.330858	-1.464472
C	-0.292065	-0.530676	-0.123716
C	1.803870	-0.931921	1.103335
C	-1.107262	0.594574	-0.094374
C	-0.837269	-1.782429	-0.367682
C	-2.473910	0.480414	-0.294420
C	-2.208449	-1.913615	-0.531454
C	-3.014238	-0.795327	-0.490520
C	-2.846898	2.832219	-0.217508
C	-2.408079	3.176456	1.130264
C	-2.052802	3.482210	2.235868
H	5.559073	-0.364439	-0.111075
H	4.967299	-0.163066	-1.765244
H	6.173738	0.946325	-1.112665
H	4.950447	1.376865	1.681858
H	3.891460	2.731358	1.269567
H	5.535874	2.664128	0.635621
H	4.732057	2.907487	-1.710455
H	3.070109	3.031427	-1.140599
H	3.498268	1.843121	-2.377322
H	-0.643641	1.552846	0.095282
H	-2.643595	-2.887175	-0.709941
H	-2.043118	3.002705	-0.940171
H	-3.681106	3.471599	-0.505772
H	-1.730409	3.763176	3.213886

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	1.721666
Cl2	C19	1.721298
O3	C9	1.358538
O3	C14	1.360263
O4	C14	1.201094
O5	C20	1.418769
O5	C17	1.342704
N6	C13	1.403270
N6	C14	1.356053
N6	N7	1.370984
N7	C9	1.276313
C8	C12	1.525886
C8	C11	1.533478
C8	C10	1.533823
C8	C9	1.490197
C10	H23	1.090241
C10	H25	1.090533
C10	H24	1.090700
C11	H28	1.090443
C11	H26	1.090111
C11	H27	1.090785
C12	H29	1.090111
C12	H30	1.090319
C12	H31	1.090013
C13	C15	1.389818
C13	C16	1.386958
C15	H32	1.081295
C15	C17	1.385921
C16	C18	1.387143
C17	C19	1.399259
C18	C19	1.378963
C18	H33	1.081216
C20	H34	1.094244
C20	H35	1.089865
C20	C21	1.458613
C21	C22	1.200861
C22	H36	1.067426

Solvation input


CPCM Dielectric	-0.03416298Eh
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	-1835.63777653	Eh
Nuclear Repulsion	2070.28947758	Eh
Electronic Energy	-3905.92725411	Eh
One Electron Energy	-6632.54764847	Eh
Two Electron Energy	2726.62039436	Eh
Potential Energy	-3666.13685799	Eh
Kinetic Energy	1830.49908146	Eh
Virial Ratio	2.00280726
Dispersion correction	-0.017468334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.93406	-34.77066	1.16339
y	27.77426	-25.06898	2.70528
z	-1.39804	0.25873	-1.13932
μ [Debye]			8.02583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.63777653	Eh
Final Single Point Energy	-1835.65524487
CPCM Dielectric	-0.03416298	Eh
Nuclear Repulsion	2070.28947758	Eh
Dispersion correction	-0.017468334	Eh

Report data

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