pethoxamid_CONF140_gas

Title:	pethoxamid_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367160
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
pethoxamid_CONF140_gas
Cl	-0.576750	4.111888	-0.310662
O	-1.788167	-2.134987	0.200335
O	-1.318982	2.150964	1.899738
N	-0.309403	0.441209	0.810910
C	0.374054	-0.054937	-0.331243
C	-0.891910	-0.538984	1.718534
C	-0.050715	0.210703	-1.575477
C	1.552196	-0.892945	-0.015159
C	-2.144320	-1.207884	1.189246
C	-0.530482	1.766717	1.068283
C	-1.316381	0.954408	-1.875484
C	0.725300	-0.169168	-2.801389
C	1.680907	-2.175136	-0.543625
C	2.532424	-0.431547	0.861777
C	0.372854	2.765892	0.357332
C	-2.868410	-2.805722	-0.396012
C	2.783305	-2.958863	-0.240167
C	3.634125	-1.213846	1.168001
C	3.765260	-2.479296	0.613580
C	-3.541237	-2.009218	-1.501108
H	-1.130620	-0.036120	2.653060
H	-0.141233	-1.302558	1.935070
H	-2.647234	-1.713563	2.028095
H	-2.839450	-0.441959	0.820173
H	-1.840788	0.463945	-2.698280
H	-2.003380	1.011554	-1.034618
H	-1.112840	1.975664	-2.205656
H	0.207966	-0.953387	-3.360218
H	0.797668	0.689488	-3.473535
H	1.733485	-0.516111	-2.590469
H	0.896226	-2.562546	-1.179870
H	2.435043	0.550774	1.308255
H	1.038799	3.183862	1.113666
H	0.976361	2.344298	-0.439261
H	-3.610838	-3.098952	0.359940
H	-2.463132	-3.731237	-0.811088
H	2.867235	-3.952854	-0.659741
H	4.391142	-0.836414	1.842853
H	4.623535	-3.092401	0.854767
H	-4.342758	-2.595797	-1.951680
H	-2.828442	-1.756146	-2.285959
H	-3.983156	-1.081685	-1.135373

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	C15	1.777546
O2	C16	1.404436
O2	C9	1.401538
O3	C10	1.208592
N4	C6	1.457352
N4	C10	1.368243
N4	C5	1.420489
C5	C7	1.341310
C5	C8	1.479927
C6	H22	1.092451
C6	H21	1.087747
C6	C9	1.515290
C7	C12	1.499787
C7	C11	1.498336
C8	C13	1.392787
C8	C14	1.393826
C9	H23	1.101046
C9	H24	1.098208
C10	C15	1.523095
C11	H27	1.092431
C11	H26	1.087331
C11	H25	1.092039
C12	H30	1.086873
C12	H29	1.092844
C12	H28	1.093126
C13	C17	1.386216
C13	H31	1.081951
C14	H32	1.083411
C14	C18	1.385464
C15	H33	1.090973
C15	H34	1.084676
C16	H35	1.099385
C16	C20	1.519326
C16	H36	1.092299
C17	H37	1.082176
C17	C19	1.386760
C18	H38	1.082107
C18	C19	1.387783
C19	H39	1.081991
C20	H41	1.090006
C20	H42	1.090583
C20	H40	1.090654

Total SCF energy

	Value	Units
Total Energy	-1288.42270814	Eh
Nuclear Repulsion	1791.78639312	Eh
Electronic Energy	-3080.20910126	Eh
One Electron Energy	-5321.69311764	Eh
Two Electron Energy	2241.48401638	Eh
Potential Energy	-2572.46146343	Eh
Kinetic Energy	1284.03875529	Eh
Virial Ratio	2.00341419
Dispersion correction	-0.024839933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.00547	7.47861	0.47314
y	-21.86477	20.36930	-1.49547
z	-9.47481	8.79647	-0.67834
μ [Debye]			4.34376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42270814	Eh
Final Single Point Energy	-1288.44754807
Nuclear Repulsion	1791.78639312	Eh
Dispersion correction	-0.024839933	Eh

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