oxadiargyl_CONF8_octanol

Title:	oxadiargyl_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363001
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_CONF8_octanol
Cl	0.212646	-3.073856	-0.775170
Cl	-4.725385	-1.100370	-0.060414
O	3.085286	0.091946	-1.106096
O	1.652234	-0.841788	-2.598408
O	-3.404106	1.400400	0.289425
N	1.076619	-0.213949	-0.430937
N	1.738498	0.418255	0.588070
C	4.089124	1.190150	0.848846
C	2.925297	0.572030	0.151141
C	5.175704	0.125058	1.038208
C	3.635598	1.716713	2.207685
C	4.627733	2.343232	-0.005414
C	-0.303989	-0.448228	-0.359239
C	1.879389	-0.390746	-1.511146
C	-1.144995	0.623351	-0.088334
C	-0.824287	-1.722202	-0.528537
C	-2.513712	0.435117	0.021457
C	-2.195575	-1.917991	-0.455133
C	-3.026111	-0.851401	-0.178563
C	-2.941106	2.698334	0.621001
C	-2.240032	2.722717	1.899750
C	-1.673487	2.732481	2.958260
H	6.030453	0.565633	1.553497
H	4.815092	-0.708915	1.642290
H	5.533126	-0.272443	0.087578
H	3.245205	0.921990	2.844069
H	2.865834	2.483722	2.112825
H	4.487549	2.163415	2.721240
H	3.865575	3.105282	-0.176526
H	4.994302	2.003777	-0.974799
H	5.462167	2.818090	0.512640
H	-0.697047	1.600349	0.032012
H	-2.612447	-2.906285	-0.592271
H	-2.309352	3.111289	-0.171705
H	-3.835662	3.319430	0.672247
H	-1.165273	2.744160	3.897058

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	1.721344
Cl2	C19	1.721475
O3	C9	1.355257
O3	C14	1.360605
O4	C14	1.198823
O5	C20	1.417372
O5	C17	1.340291
N6	C13	1.402179
N6	N7	1.369723
N6	C14	1.357405
N7	C9	1.273988
C8	C11	1.526236
C8	C12	1.532794
C8	C10	1.533276
C8	C9	1.491093
C10	H23	1.090974
C10	H24	1.091085
C10	H25	1.090621
C11	H26	1.090402
C11	H28	1.090460
C11	H27	1.090797
C12	H30	1.090555
C12	H29	1.091276
C12	H31	1.090940
C13	C15	1.388871
C13	C16	1.386500
C15	H32	1.081511
C15	C17	1.385955
C16	C18	1.387138
C17	C19	1.399175
C18	H33	1.081348
C18	C19	1.379817
C20	H35	1.090237
C20	H34	1.094545
C20	C21	1.458526
C21	C22	1.200630
C22	H36	1.067595

Solvation input


CPCM Dielectric	-0.02959953Eh
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	-1835.64551912	Eh
Nuclear Repulsion	2077.27407771	Eh
Electronic Energy	-3912.91959683	Eh
One Electron Energy	-6646.54005853	Eh
Two Electron Energy	2733.62046170	Eh
Potential Energy	-3666.17274680	Eh
Kinetic Energy	1830.52722768	Eh
Virial Ratio	2.00279608
Dispersion correction	-0.017764774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.95529	-34.03805	0.91723
y	25.13074	-23.01293	2.11781
z	13.99559	-12.31814	1.67744
μ [Debye]			7.25203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.64551912	Eh
Final Single Point Energy	-1835.6632839
CPCM Dielectric	-0.02959953	Eh
Nuclear Repulsion	2077.27407771	Eh
Dispersion correction	-0.017764774	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License