zoxamide_CONF15_gas

Title:	zoxamide_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396457
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16Cl3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
zoxamide_CONF15_gas
Cl	-5.475514	0.753723	-1.165195
Cl	3.695610	-0.440488	2.841174
Cl	4.302971	0.256466	-2.492943
O	-2.836838	1.753497	0.683644
O	-0.815124	0.518817	-1.394275
N	-1.145606	-0.576335	0.533488
C	-2.598753	-0.602244	0.404828
C	-3.147486	-0.855632	1.820213
C	-3.017646	-1.713837	-0.556086
C	-3.022903	0.820272	-0.046387
C	-4.661640	-0.924552	1.939356
C	-0.356349	-0.010310	-0.396642
C	-3.714450	1.018415	-1.382061
C	1.117268	-0.060562	-0.153537
C	1.954545	0.096324	-1.247257
C	1.673763	-0.219707	1.108423
C	3.926162	-0.116498	0.171088
C	3.048973	-0.247133	1.249162
C	3.327466	0.060883	-1.077936
C	5.405915	-0.158927	0.384257
H	-2.723929	-1.803164	2.173113
H	-2.764992	-0.073159	2.478300
H	-2.504806	-1.633214	-1.513296
H	-2.763394	-2.684115	-0.127018
H	-4.089999	-1.707816	-0.745996
H	-0.739658	-1.110064	1.283338
H	-5.138066	0.009427	1.646376
H	-4.938298	-1.120221	2.974832
H	-5.090010	-1.722025	1.333316
H	-3.369092	0.336950	-2.151572
H	-3.569654	2.045236	-1.707512
H	1.530715	0.249343	-2.229640
H	1.060873	-0.282740	1.997552
H	5.722419	0.641297	1.053850
H	5.701836	-1.099659	0.849115
H	5.955893	-0.055616	-0.545289

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	C13	1.794001
Cl2	C18	1.729170
Cl3	C19	1.729771
O4	C10	1.199364
O5	C12	1.218902
N6	H26	1.005950
N6	C12	1.344787
N6	C7	1.459062
C7	C10	1.551467
C7	C9	1.527896
C7	C8	1.539035
C8	H21	1.096246
C8	C11	1.520397
C8	H22	1.091625
C9	H24	1.090955
C9	H25	1.089056
C9	H23	1.088924
C10	C13	1.517077
C11	H29	1.089380
C11	H28	1.089512
C11	H27	1.088639
C12	C14	1.494380
C13	H31	1.086851
C13	H30	1.084350
C14	C15	1.386315
C14	C16	1.388365
C15	C19	1.383777
C15	H32	1.080797
C16	C18	1.382665
C16	H33	1.081738
C17	C18	1.395983
C17	C20	1.495630
C17	C19	1.396410
C20	H35	1.090247
C20	H34	1.090361
C20	H36	1.084991

Total SCF energy

	Value	Units
Total Energy	-2129.06047918	Eh
Nuclear Repulsion	1941.93717477	Eh
Electronic Energy	-4070.99765396	Eh
One Electron Energy	-6785.99557536	Eh
Two Electron Energy	2714.99792141	Eh
Potential Energy	-4252.89390226	Eh
Kinetic Energy	2123.83342307	Eh
Virial Ratio	2.00246114
Dispersion correction	-0.019787826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.95137	20.53559	0.58423
y	-10.23609	8.82877	-1.40732
z	7.42040	-6.89587	0.52453
μ [Debye]			4.09616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.06047918	Eh
Final Single Point Energy	-2129.08026701
Nuclear Repulsion	1941.93717477	Eh
Dispersion correction	-0.019787826	Eh

Report data

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