oxadiargyl_CONF10_gas

Title:	oxadiargyl_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363020
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_gas
Cl	0.246822	-2.533133	-1.976708
Cl	-4.603597	-1.441543	0.015057
O	2.971084	0.715715	-1.167757
O	1.372326	0.348966	-2.746501
O	-3.292424	0.697725	1.376062
N	1.094422	-0.063633	-0.469196
N	1.865252	0.155759	0.640252
C	4.184481	0.997697	0.943360
C	2.964809	0.602741	0.178101
C	4.464321	2.487007	0.700110
C	5.374591	0.159722	0.457520
C	3.944113	0.749784	2.431024
C	-0.254623	-0.423580	-0.355682
C	1.736196	0.321390	-1.615298
C	-1.081089	0.341068	0.459546
C	-0.766977	-1.516649	-1.036731
C	-2.423932	0.032771	0.597951
C	-2.117557	-1.815628	-0.927327
C	-2.936081	-1.051888	-0.122145
C	-2.838431	1.792310	2.136575
C	-2.523372	2.966555	1.328972
C	-2.266203	3.932400	0.666767
H	3.629860	3.107552	1.030426
H	5.347008	2.790606	1.264398
H	4.652815	2.702237	-0.351714
H	5.579420	0.314439	-0.601817
H	5.204011	-0.905517	0.619256
H	6.270331	0.441289	1.012647
H	3.106491	1.336053	2.808880
H	4.833997	1.033165	2.993895
H	3.734982	-0.299887	2.636682
H	-0.640638	1.188485	0.965536
H	-2.528003	-2.660204	-1.461839
H	-3.655915	2.027749	2.818761
H	-1.974404	1.517063	2.753577
H	-2.044180	4.785009	0.070614

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	1.715979
Cl2	C19	1.717925
O3	C9	1.350606
O3	C14	1.371398
O4	C14	1.188605
O5	C20	1.408050
O5	C17	1.342348
N6	C13	1.400846
N6	C14	1.368819
N6	N7	1.368644
N7	C9	1.273735
C8	C10	1.534772
C8	C12	1.527214
C8	C11	1.534472
C8	C9	1.493054
C10	H24	1.090747
C10	H25	1.090040
C10	H23	1.091105
C11	H27	1.090867
C11	H26	1.089994
C11	H28	1.090778
C12	H30	1.090423
C12	H29	1.089999
C12	H31	1.089881
C13	C15	1.390082
C13	C16	1.386050
C15	H32	1.080805
C15	C17	1.384713
C16	C18	1.387596
C17	C19	1.399043
C18	H33	1.080499
C18	C19	1.378985
C20	H35	1.096811
C20	H34	1.090454
C20	C21	1.459567
C21	C22	1.198961
C22	H36	1.063783

Total SCF energy

	Value	Units
Total Energy	-1835.62541898	Eh
Nuclear Repulsion	2072.56893835	Eh
Electronic Energy	-3908.19435733	Eh
One Electron Energy	-6636.90464753	Eh
Two Electron Energy	2728.71029021	Eh
Potential Energy	-3666.20478774	Eh
Kinetic Energy	1830.57936876	Eh
Virial Ratio	2.00275653
Dispersion correction	-0.017535037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.41114	-34.60016	0.81099
y	21.01529	-20.09024	0.92505
z	18.77510	-17.07490	1.70020
μ [Debye]			5.33421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.62541898	Eh
Final Single Point Energy	-1835.64295402
Nuclear Repulsion	2072.56893835	Eh
Dispersion correction	-0.017535037	Eh

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