oxadiargyl_CONF2_gas

Title:	oxadiargyl_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363017
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_gas
Cl	0.494576	-2.694897	1.057797
Cl	-4.565228	-1.651462	-0.351343
O	2.736405	1.265360	0.882805
O	0.741293	2.001111	1.693399
O	-3.615527	0.988543	-0.881861
N	0.993634	0.175121	0.265479
N	2.064078	-0.435430	-0.328540
C	4.506692	0.024754	-0.275691
C	3.069047	0.239295	0.064256
C	4.638011	-1.252922	-1.102262
C	5.313126	-0.105835	1.022884
C	5.015917	1.226552	-1.083401
C	-0.318665	-0.290498	0.105682
C	1.377572	1.239391	1.033511
C	-1.287842	0.594446	-0.347910
C	-0.664535	-1.596438	0.422310
C	-2.610794	0.198923	-0.474898
C	-1.975750	-2.014200	0.257987
C	-2.938761	-1.127214	-0.179471
C	-3.370251	2.357050	-1.119353
C	-2.958213	3.085606	0.074855
C	-2.577321	3.654601	1.058669
H	5.687504	-1.419763	-1.347074
H	4.275449	-2.123965	-0.556909
H	4.080270	-1.191577	-2.036238
H	4.961513	-0.941896	1.628729
H	5.263126	0.797896	1.629762
H	6.361696	-0.287313	0.784113
H	6.065821	1.078272	-1.339750
H	4.940236	2.158433	-0.522854
H	4.459956	1.342429	-2.014738
H	-0.983460	1.606458	-0.571309
H	-2.252278	-3.031418	0.495344
H	-2.624287	2.491197	-1.912670
H	-4.312704	2.753693	-1.497574
H	-2.225849	4.144148	1.934984

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	1.718719
Cl2	C19	1.717490
O3	C9	1.354062
O3	C14	1.367411
O4	C14	1.191856
O5	C20	1.410452
O5	C17	1.341122
N6	C14	1.367462
N6	N7	1.368021
N6	C13	1.401594
N7	C9	1.272598
C8	C9	1.492788
C8	C12	1.534935
C8	C11	1.534173
C8	C10	1.527390
C10	H23	1.090506
C10	H25	1.089564
C10	H24	1.089760
C11	H28	1.090617
C11	H26	1.090724
C11	H27	1.089739
C12	H29	1.090871
C12	H30	1.090111
C12	H31	1.090829
C13	C16	1.387573
C13	C15	1.388588
C15	C17	1.386639
C15	H32	1.080150
C16	C18	1.385934
C17	C19	1.397669
C18	H33	1.080527
C18	C19	1.380400
C20	C21	1.458322
C20	H34	1.097183
C20	H35	1.090227
C21	C22	1.198634
C22	H36	1.063540

Total SCF energy

	Value	Units
Total Energy	-1835.62510417	Eh
Nuclear Repulsion	2078.57105257	Eh
Electronic Energy	-3914.19615674	Eh
One Electron Energy	-6649.11078696	Eh
Two Electron Energy	2734.91463022	Eh
Potential Energy	-3666.20563430	Eh
Kinetic Energy	1830.58053013	Eh
Virial Ratio	2.00275572
Dispersion correction	-0.018203119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.30925	-36.30793	1.00131
y	13.04223	-12.75007	0.29216
z	-7.13297	6.27125	-0.86172
μ [Debye]			3.43900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.62510417	Eh
Final Single Point Energy	-1835.64330729
Nuclear Repulsion	2078.57105257	Eh
Dispersion correction	-0.018203119	Eh

Report data

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