oxadiargyl_CONF25_gas

Title:	oxadiargyl_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363015
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_CONF25_gas
Cl	0.040748	-3.122892	-0.458721
Cl	-4.745853	-0.724593	-0.389232
O	3.192655	-0.249795	-1.032566
O	1.763375	-1.359023	-2.412580
O	-3.158031	1.773049	-0.212072
N	1.131130	-0.310544	-0.428268
N	1.786264	0.468433	0.487358
C	4.164147	1.152560	0.725166
C	2.997877	0.466560	0.095441
C	5.221310	0.105016	1.098443
C	3.694776	1.892540	1.976148
C	4.755381	2.149391	-0.280989
C	-0.263884	-0.431803	-0.407817
C	1.971653	-0.735557	-1.422389
C	-1.040464	0.713389	-0.313853
C	-0.883044	-1.676852	-0.457080
C	-2.421440	0.639044	-0.287022
C	-2.266296	-1.762035	-0.466506
C	-3.028826	-0.611674	-0.377521
C	-3.591548	2.132723	1.092160
C	-2.482470	2.409671	1.998350
C	-1.555322	2.616150	2.730889
H	5.584416	-0.439411	0.226936
H	6.077425	0.597670	1.560899
H	4.829967	-0.620038	1.813139
H	4.544212	2.393997	2.440857
H	3.262015	1.212639	2.709547
H	2.946287	2.648436	1.739478
H	4.025311	2.908099	-0.565545
H	5.104875	1.657002	-1.188113
H	5.607843	2.660452	0.168105
H	-0.563311	1.682353	-0.259736
H	-2.746954	-2.728055	-0.522344
H	-4.204989	3.025232	0.963113
H	-4.232314	1.355923	1.523855
H	-0.733870	2.790712	3.384423

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	1.715933
Cl2	C19	1.720776
O3	C9	1.350371
O3	C14	1.370683
O4	C14	1.188515
O5	C20	1.420677
O5	C17	1.354308
N6	C13	1.400424
N6	N7	1.369079
N6	C14	1.369449
N7	C9	1.273424
C8	C12	1.534789
C8	C11	1.527362
C8	C10	1.534366
C8	C9	1.492426
C10	H24	1.090645
C10	H25	1.090708
C10	H23	1.089849
C11	H28	1.089783
C11	H26	1.090392
C11	H27	1.089689
C12	H30	1.089710
C12	H29	1.090693
C12	H31	1.090670
C13	C15	1.386856
C13	C16	1.391378
C15	H32	1.081432
C15	C17	1.383236
C16	C18	1.385904
C17	C19	1.393343
C18	H33	1.080437
C18	C19	1.383004
C20	H35	1.095609
C20	H34	1.090658
C20	C21	1.458744
C21	C22	1.199521
C22	H36	1.064125

Total SCF energy

	Value	Units
Total Energy	-1835.62259462	Eh
Nuclear Repulsion	2080.33701577	Eh
Electronic Energy	-3915.95961039	Eh
One Electron Energy	-6652.40937830	Eh
Two Electron Energy	2736.44976791	Eh
Potential Energy	-3666.20128428	Eh
Kinetic Energy	1830.57868966	Eh
Virial Ratio	2.00275536
Dispersion correction	-0.018268627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.16189	-33.62708	0.53481
y	23.23531	-22.15817	1.07714
z	14.37193	-12.92332	1.44861
μ [Debye]			4.78554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.62259462	Eh
Final Single Point Energy	-1835.64086325
Nuclear Repulsion	2080.33701577	Eh
Dispersion correction	-0.018268627	Eh

Report data

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