oxadiargyl_CONF10_octanol

Title:	oxadiargyl_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363009
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_CONF10_octanol
Cl	0.225841	-2.619368	-1.799438
Cl	-4.617097	-1.377887	0.152804
O	2.923738	0.746088	-1.098112
O	1.280221	0.444043	-2.634987
O	-3.282609	0.821704	1.378427
N	1.101830	-0.124503	-0.385817
N	1.920800	0.011773	0.704128
C	4.221277	0.921071	0.980631
C	2.990133	0.523435	0.236748
C	4.225452	2.450882	1.110877
C	5.461974	0.459516	0.208961
C	4.198532	0.281716	2.367394
C	-0.255480	-0.455792	-0.249952
C	1.689110	0.352929	-1.511668
C	-1.066996	0.367330	0.519492
C	-0.783647	-1.569094	-0.883818
C	-2.418036	0.091724	0.659955
C	-2.135888	-1.850524	-0.761242
C	-2.939329	-1.027119	0.000942
C	-2.851464	2.041798	1.955868
C	-2.585572	3.068001	0.953066
C	-2.366423	3.919587	0.135540
H	3.355927	2.803583	1.667718
H	5.120082	2.769542	1.647970
H	4.229248	2.944334	0.137915
H	5.546512	0.942187	-0.765158
H	5.464341	-0.620949	0.055571
H	6.356070	0.716166	0.778367
H	3.334070	0.598858	2.951177
H	5.093940	0.577309	2.915119
H	4.187730	-0.807316	2.309784
H	-0.611618	1.226625	0.992995
H	-2.560340	-2.714198	-1.254214
H	-3.670436	2.360104	2.601306
H	-1.976683	1.894225	2.596922
H	-2.176312	4.665698	-0.603707

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	1.720611
Cl2	C19	1.720757
O3	C9	1.354929
O3	C14	1.360114
O4	C14	1.198890
O5	C20	1.417023
O5	C17	1.340358
N6	C13	1.403746
N6	N7	1.370133
N6	C14	1.356606
N7	C9	1.274251
C8	C10	1.535351
C8	C12	1.527221
C8	C11	1.532265
C8	C9	1.492378
C10	H24	1.091044
C10	H23	1.091120
C10	H25	1.090947
C11	H27	1.091301
C11	H26	1.090425
C11	H28	1.090642
C12	H29	1.090264
C12	H30	1.090474
C12	H31	1.090608
C13	C15	1.388572
C13	C16	1.385708
C15	H32	1.081648
C15	C17	1.386001
C16	C18	1.386645
C17	C19	1.399233
C18	H33	1.081256
C18	C19	1.380014
C20	H35	1.094518
C20	H34	1.090240
C20	C21	1.459247
C21	C22	1.200656
C22	H36	1.067385

Solvation input


CPCM Dielectric	-0.02972546Eh
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	-1835.64507523	Eh
Nuclear Repulsion	2072.65416705	Eh
Electronic Energy	-3908.29924228	Eh
One Electron Energy	-6637.27219386	Eh
Two Electron Energy	2728.97295158	Eh
Potential Energy	-3666.17139092	Eh
Kinetic Energy	1830.52631569	Eh
Virial Ratio	2.00279633
Dispersion correction	-0.017659712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.71887	-34.60020	1.11867
y	21.01853	-19.78531	1.23322
z	17.42383	-15.07805	2.34578
μ [Debye]			7.31179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.64507523	Eh
Final Single Point Energy	-1835.66273494
CPCM Dielectric	-0.02972546	Eh
Nuclear Repulsion	2072.65416705	Eh
Dispersion correction	-0.017659712	Eh

Report data

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