oxadiargyl_CONF8_gas

Title:	oxadiargyl_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363011
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_CONF8_gas
Cl	0.196025	-3.075957	-0.878952
Cl	-4.728931	-1.123494	-0.087817
O	3.090060	0.087769	-1.100635
O	1.646553	-0.835999	-2.599701
O	-3.405452	1.357495	0.381411
N	1.075913	-0.227518	-0.422019
N	1.736445	0.408551	0.593595
C	4.081417	1.184723	0.857023
C	2.921093	0.563329	0.152612
C	5.181051	0.128713	1.030715
C	3.624667	1.688905	2.224138
C	4.611312	2.353859	0.017444
C	-0.302313	-0.467324	-0.347937
C	1.877552	-0.399123	-1.518300
C	-1.144988	0.588839	-0.020255
C	-0.826110	-1.730807	-0.573239
C	-2.513761	0.401671	0.075893
C	-2.198953	-1.921786	-0.505239
C	-3.032570	-0.871374	-0.184078
C	-2.953251	2.667776	0.629295
C	-2.209381	2.794419	1.878057
C	-1.592848	2.899255	2.900816
H	6.030801	0.566842	1.555832
H	4.827529	-0.719021	1.618521
H	5.541175	-0.247661	0.073481
H	3.243118	0.880128	2.846183
H	2.839447	2.439446	2.136639
H	4.469450	2.143476	2.742429
H	3.848185	3.119689	-0.126974
H	4.957641	2.030245	-0.963732
H	5.454696	2.819395	0.528983
H	-0.689755	1.548173	0.181360
H	-2.616780	-2.901305	-0.687778
H	-2.350444	3.043979	-0.206151
H	-3.854607	3.279697	0.673516
H	-1.049021	2.984157	3.810988

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	1.716872
Cl2	C19	1.717694
O3	C9	1.351050
O3	C14	1.371745
O4	C14	1.188970
O5	C20	1.408108
O5	C17	1.342406
N6	C13	1.400893
N6	N7	1.368341
N6	C14	1.368907
N7	C9	1.273504
C8	C11	1.527031
C8	C12	1.533806
C8	C10	1.534445
C8	C9	1.492875
C10	H23	1.090770
C10	H24	1.090480
C10	H25	1.089791
C11	H26	1.089330
C11	H28	1.090375
C11	H27	1.089742
C12	H30	1.089668
C12	H29	1.090741
C12	H31	1.090730
C13	C15	1.390308
C13	C16	1.386187
C15	H32	1.080836
C15	C17	1.384852
C16	C18	1.387730
C17	C19	1.399068
C18	H33	1.080443
C18	C19	1.378922
C20	H35	1.090342
C20	H34	1.096757
C20	C21	1.459037
C21	C22	1.198808
C22	H36	1.063658

Total SCF energy

	Value	Units
Total Energy	-1835.62502691	Eh
Nuclear Repulsion	2076.27536380	Eh
Electronic Energy	-3911.90039072	Eh
One Electron Energy	-6644.31895615	Eh
Two Electron Energy	2732.41856543	Eh
Potential Energy	-3666.20706420	Eh
Kinetic Energy	1830.58203729	Eh
Virial Ratio	2.00275486
Dispersion correction	-0.017701306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.96141	-34.26214	0.69927
y	25.23661	-23.72643	1.51017
z	14.28489	-13.01022	1.27467
μ [Debye]			5.32832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.62502691	Eh
Final Single Point Energy	-1835.64272822
Nuclear Repulsion	2076.2753638	Eh
Dispersion correction	-0.017701306	Eh

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