oxadiargyl_CONF17_octanol

Title:	oxadiargyl_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363006
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_CONF17_octanol
Cl	0.328769	-2.931330	-1.244998
Cl	-4.520708	-1.154656	0.224055
O	3.141589	0.316025	-1.347700
O	1.507603	-0.224594	-2.829016
O	-3.163570	1.282008	0.826527
N	1.228782	-0.168023	-0.519759
N	2.036254	0.163888	0.535956
C	4.415523	0.881904	0.673564
C	3.160387	0.437669	0.002262
C	4.706606	2.327202	0.247610
C	5.571249	-0.031170	0.249973
C	4.224969	0.814138	2.186714
C	-0.140058	-0.423968	-0.346360
C	1.882588	-0.057472	-1.702149
C	-0.949245	0.585963	0.157576
C	-0.677832	-1.660018	-0.667379
C	-2.306139	0.373364	0.347195
C	-2.036451	-1.882328	-0.496684
C	-2.836511	-0.876696	0.005526
C	-2.664154	2.573435	1.140959
C	-3.780327	3.378315	1.607039
C	-4.677372	4.077741	1.988679
H	5.614507	2.675307	0.742184
H	4.862066	2.416307	-0.828439
H	3.893397	2.997716	0.531047
H	5.379066	-1.072284	0.514980
H	6.482347	0.280039	0.762777
H	5.766404	0.017589	-0.821900
H	4.022011	-0.202585	2.525704
H	3.409934	1.454273	2.526434
H	5.137853	1.151814	2.678441
H	-0.488953	1.536562	0.391508
H	-2.467712	-2.841830	-0.746819
H	-1.899144	2.517112	1.923089
H	-2.210394	3.042531	0.261351
H	-5.483996	4.692262	2.321732

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	1.721373
Cl2	C19	1.720911
O3	C9	1.355562
O3	C14	1.360227
O4	C14	1.199322
O5	C20	1.419883
O5	C17	1.338126
N6	C13	1.403317
N6	C14	1.355629
N6	N7	1.369931
N7	C9	1.274151
C8	C9	1.491093
C8	C10	1.534618
C8	C12	1.526606
C8	C11	1.532591
C10	H23	1.090901
C10	H24	1.090866
C10	H25	1.091437
C11	H26	1.091367
C11	H28	1.090585
C11	H27	1.090834
C12	H31	1.090494
C12	H30	1.090626
C12	H29	1.090794
C13	C15	1.388775
C13	C16	1.385667
C15	H32	1.081772
C15	C17	1.386476
C16	C18	1.387229
C17	C19	1.400244
C18	C19	1.379713
C18	H33	1.081294
C20	C21	1.452895
C20	H35	1.095290
C20	H34	1.095509
C21	C22	1.199806
C22	H36	1.067334

Solvation input


CPCM Dielectric	-0.03152742Eh
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	-1835.64557264	Eh
Nuclear Repulsion	2041.98999133	Eh
Electronic Energy	-3877.63556397	Eh
One Electron Energy	-6575.51353798	Eh
Two Electron Energy	2697.87797401	Eh
Potential Energy	-3666.16409303	Eh
Kinetic Energy	1830.51852040	Eh
Virial Ratio	2.00280087
Dispersion correction	-0.017089004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.70682	-34.45324	1.25358
y	22.33181	-20.69493	1.63688
z	13.67882	-11.78603	1.89279
μ [Debye]			7.11408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.64557264	Eh
Final Single Point Energy	-1835.66266164
CPCM Dielectric	-0.03152742	Eh
Nuclear Repulsion	2041.98999133	Eh
Dispersion correction	-0.017089004	Eh

Report data

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