oxadiargyl_CONF2_octanol

Title:	oxadiargyl_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363005
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_CONF2_octanol
Cl	0.475004	-2.660519	1.080049
Cl	-4.588420	-1.604083	-0.324976
O	2.718897	1.276141	0.829509
O	0.718761	2.020071	1.602061
O	-3.605810	1.009985	-0.946225
N	0.991767	0.178592	0.202599
N	2.071959	-0.443503	-0.363352
C	4.517302	0.021638	-0.274212
C	3.073472	0.236317	0.032555
C	4.674523	-1.285749	-1.046043
C	5.297998	-0.051729	1.043192
C	5.029423	1.194029	-1.120355
C	-0.322013	-0.284556	0.044529
C	1.367150	1.245453	0.953272
C	-1.279045	0.595245	-0.440709
C	-0.680343	-1.575449	0.408492
C	-2.609112	0.212562	-0.536676
C	-1.994753	-1.988117	0.262150
C	-2.947979	-1.098706	-0.193749
C	-3.362894	2.400642	-1.091131
C	-2.960161	3.030426	0.161309
C	-2.600454	3.508156	1.202317
H	5.729551	-1.446298	-1.270637
H	4.323187	-2.141610	-0.468261
H	4.133470	-1.270751	-1.992643
H	4.935264	-0.859112	1.681563
H	5.244810	0.879392	1.608166
H	6.349724	-0.244942	0.827923
H	6.087875	1.048078	-1.340865
H	4.929273	2.149562	-0.603952
H	4.496279	1.262757	-2.069802
H	-0.957735	1.583498	-0.739195
H	-2.281715	-2.994677	0.533853
H	-2.612846	2.592997	-1.864820
H	-4.303481	2.821931	-1.445634
H	-2.294564	3.940634	2.129032

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	1.721393
Cl2	C19	1.721532
O3	C9	1.357237
O3	C14	1.357748
O4	C14	1.200570
O5	C20	1.419131
O5	C17	1.340530
N6	C14	1.357429
N6	N7	1.368984
N6	C13	1.401967
N7	C9	1.273549
C8	C9	1.491589
C8	C12	1.533860
C8	C11	1.533109
C8	C10	1.526336
C10	H23	1.090551
C10	H25	1.090420
C10	H24	1.090764
C11	H28	1.090779
C11	H26	1.091312
C11	H27	1.090418
C12	H29	1.090984
C12	H30	1.090755
C12	H31	1.091062
C13	C16	1.388263
C13	C15	1.387594
C15	C17	1.387348
C15	H32	1.081193
C16	C18	1.385419
C17	C19	1.397088
C18	H33	1.081357
C18	C19	1.381136
C20	C21	1.458570
C20	H34	1.094608
C20	H35	1.089890
C21	C22	1.200547
C22	H36	1.067430

Solvation input


CPCM Dielectric	-0.02849547Eh
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	-1835.64487556	Eh
Nuclear Repulsion	2080.92744178	Eh
Electronic Energy	-3916.57231734	Eh
One Electron Energy	-6654.12126934	Eh
Two Electron Energy	2737.54895200	Eh
Potential Energy	-3666.17367131	Eh
Kinetic Energy	1830.52879575	Eh
Virial Ratio	2.00279486
Dispersion correction	-0.018307730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.50532	-36.09285	1.41247
y	12.79786	-12.53099	0.26687
z	-6.80848	5.54047	-1.26801
μ [Debye]			4.87213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.64487556	Eh
Final Single Point Energy	-1835.66318329
CPCM Dielectric	-0.02849547	Eh
Nuclear Repulsion	2080.92744178	Eh
Dispersion correction	-0.018307730	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License