oxadiargyl_CONF12_gas

Title:	oxadiargyl_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363019
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_gas
Cl	0.143921	-3.236827	-0.647205
Cl	-4.614229	-0.793550	-0.441392
O	3.259640	-0.670755	0.856100
O	1.754751	-2.102352	1.785542
O	-3.102433	1.561634	0.139741
N	1.236102	-0.526384	0.145313
N	1.940220	0.477314	-0.464249
C	4.330164	1.157483	-0.376989
C	3.128278	0.344509	-0.024352
C	3.915282	2.283347	-1.322008
C	5.357771	0.248704	-1.064733
C	4.934007	1.744706	0.904960
C	-0.153218	-0.620583	-0.003308
C	2.018260	-1.230033	1.022756
C	-0.917856	0.530317	0.162166
C	-0.768975	-1.819161	-0.327418
C	-2.294693	0.500209	0.014298
C	-2.152166	-1.865473	-0.443988
C	-2.907233	-0.724970	-0.276347
C	-2.515055	2.815078	0.406902
C	-3.566021	3.816635	0.457851
C	-4.404009	4.670841	0.508843
H	4.791901	2.874916	-1.587392
H	3.475973	1.899706	-2.242067
H	3.188590	2.950753	-0.859314
H	5.681071	-0.566920	-0.418139
H	6.241215	0.830562	-1.330676
H	4.955023	-0.182841	-1.981808
H	5.253200	0.969196	1.600619
H	4.223868	2.392093	1.421029
H	5.808750	2.346193	0.655119
H	-0.396807	1.446972	0.399945
H	-2.639222	-2.798704	-0.687834
H	-1.976929	2.800453	1.362993
H	-1.791817	3.083341	-0.373289
H	-5.158964	5.418755	0.551432

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	1.716223
Cl2	C19	1.716327
O3	C9	1.350264
O3	C14	1.371711
O4	C14	1.188369
O5	C20	1.409791
O5	C17	1.339703
N6	C13	1.400418
N6	C14	1.369963
N6	N7	1.369218
N7	C9	1.273824
C8	C12	1.533900
C8	C10	1.527337
C8	C9	1.493255
C8	C11	1.534551
C10	H23	1.090341
C10	H25	1.089770
C10	H24	1.089349
C11	H26	1.089885
C11	H27	1.090760
C11	H28	1.090625
C12	H29	1.089606
C12	H31	1.090588
C12	H30	1.090750
C13	C15	1.391626
C13	C16	1.385927
C15	H32	1.080873
C15	C17	1.385082
C16	C18	1.388867
C17	C19	1.400265
C18	H33	1.080558
C18	C19	1.378034
C20	C21	1.452667
C20	H35	1.097149
C20	H34	1.097225
C21	C22	1.197703
C22	H36	1.063554

Total SCF energy

	Value	Units
Total Energy	-1835.62403342	Eh
Nuclear Repulsion	2043.61830121	Eh
Electronic Energy	-3879.24233462	Eh
One Electron Energy	-6578.72010827	Eh
Two Electron Energy	2699.47777365	Eh
Potential Energy	-3666.20049346	Eh
Kinetic Energy	1830.57646004	Eh
Virial Ratio	2.00275737
Dispersion correction	-0.016966650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.84925	-34.94839	0.90086
y	27.31153	-25.50356	1.80797
z	-1.57549	1.07165	-0.50384
μ [Debye]			5.29169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.62403342	Eh
Final Single Point Energy	-1835.64100007
Nuclear Repulsion	2043.61830121	Eh
Dispersion correction	-0.016966650	Eh

Report data

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