oxadiargyl_CONF12_octanol

Title:	oxadiargyl_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363007
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_octanol
Cl	0.136997	-3.252244	-0.630419
Cl	-4.615638	-0.788367	-0.364185
O	3.260067	-0.674920	0.863316
O	1.775787	-2.118412	1.789196
O	-3.084808	1.559337	0.184793
N	1.241456	-0.547641	0.151576
N	1.938687	0.462773	-0.458564
C	4.323773	1.165164	-0.366540
C	3.127801	0.345002	-0.017940
C	3.883417	2.360975	-1.207579
C	5.300074	0.292736	-1.166168
C	4.991849	1.649805	0.925293
C	-0.152075	-0.634676	0.024003
C	2.028723	-1.234600	1.021653
C	-0.904658	0.520864	0.198472
C	-0.775659	-1.832422	-0.293749
C	-2.283416	0.494497	0.059338
C	-2.159017	-1.879131	-0.393616
C	-2.901354	-0.730510	-0.218665
C	-2.484827	2.834742	0.355660
C	-3.548296	3.824567	0.352912
C	-4.413091	4.656215	0.351524
H	4.757782	2.960330	-1.462408
H	3.408796	2.054072	-2.139749
H	3.186429	3.002504	-0.666755
H	5.640342	-0.571305	-0.594153
H	6.179755	0.880222	-1.432639
H	4.845523	-0.067366	-2.090399
H	5.367633	0.824306	1.530540
H	4.304833	2.236055	1.537569
H	5.841321	2.286763	0.676275
H	-0.383020	1.435916	0.444092
H	-2.653905	-2.810722	-0.632112
H	-1.933197	2.885344	1.300222
H	-1.780227	3.046314	-0.455825
H	-5.189547	5.388716	0.347998

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	1.721099
Cl2	C19	1.721422
O3	C9	1.354381
O3	C14	1.361808
O4	C14	1.197590
O5	C20	1.419800
O5	C17	1.338601
N6	C13	1.402062
N6	C14	1.359682
N6	N7	1.370890
N7	C9	1.273582
C8	C12	1.532982
C8	C10	1.526835
C8	C9	1.491488
C8	C11	1.534177
C10	H23	1.090265
C10	H25	1.090799
C10	H24	1.090136
C11	H27	1.090864
C11	H26	1.090665
C11	H28	1.091097
C12	H31	1.090563
C12	H30	1.091129
C12	H29	1.090406
C13	C15	1.389998
C13	C16	1.387234
C15	H32	1.081552
C15	C17	1.386011
C16	C18	1.387744
C17	C19	1.399920
C18	H33	1.081506
C18	C19	1.378768
C20	C21	1.452834
C20	H34	1.095013
C20	H35	1.095323
C21	C22	1.199796
C22	H36	1.067452

Solvation input


CPCM Dielectric	-0.03055214Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1835.64502170	Eh
Nuclear Repulsion	2043.84433745	Eh
Electronic Energy	-3879.48935916	Eh
One Electron Energy	-6579.22393223	Eh
Two Electron Energy	2699.73457308	Eh
Potential Energy	-3666.16350851	Eh
Kinetic Energy	1830.51848681	Eh
Virial Ratio	2.00280059
Dispersion correction	-0.016996858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.78116	-34.47320	1.30796
y	27.44787	-24.88462	2.56324
z	-1.96509	1.23868	-0.72641
μ [Debye]			7.54389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.6450217	Eh
Final Single Point Energy	-1835.66201856
CPCM Dielectric	-0.03055214	Eh
Nuclear Repulsion	2043.84433745	Eh
Dispersion correction	-0.016996858	Eh

Report data

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