pethoxamid_CONF112_water

Title:	pethoxamid_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367034
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_CONF112_water
Cl	0.908640	3.839041	1.206052
O	-1.826106	-2.231485	0.052826
O	-1.590731	2.215410	1.749906
N	-0.590119	0.518053	0.632594
C	0.118433	0.047898	-0.509618
C	-1.132200	-0.490135	1.538820
C	-0.340983	0.271428	-1.750871
C	1.348448	-0.705045	-0.182561
C	-2.298197	-1.276489	0.977047
C	-0.827598	1.826296	0.876416
C	-1.641595	0.955724	-2.039696
C	0.424405	-0.093065	-2.985426
C	2.264606	-0.184213	0.732844
C	1.591326	-1.964335	-0.729630
C	-0.052742	2.847666	0.062464
C	-2.848123	-2.991957	-0.562172
C	3.408200	-0.893318	1.068738
C	2.737311	-2.672097	-0.396623
C	3.649411	-2.139512	0.504060
C	-3.540090	-2.265884	-1.699493
H	-1.452399	0.001692	2.453403
H	-0.328478	-1.175329	1.817940
H	-2.804645	-1.778251	1.812461
H	-3.025960	-0.590616	0.527265
H	-2.328587	0.990793	-1.196681
H	-1.471545	1.981193	-2.379374
H	-2.149397	0.445924	-2.860813
H	-0.049264	-0.934346	-3.496826
H	0.405982	0.743631	-3.687100
H	1.463598	-0.352493	-2.799744
H	2.088266	0.786961	1.181256
H	0.874369	-2.399982	-1.413757
H	0.640631	2.433152	-0.659727
H	-0.746981	3.513030	-0.447198
H	-3.584746	-3.313933	0.184707
H	-2.367575	-3.894785	-0.944097
H	4.111939	-0.472211	1.774827
H	2.909298	-3.648368	-0.830999
H	4.539357	-2.694685	0.770365
H	-2.830770	-1.986366	-2.480192
H	-4.056671	-1.364811	-1.365578
H	-4.286940	-2.921955	-2.148727

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	1.793007
O2	C16	1.414588
O2	C9	1.410345
O3	C10	1.223424
N4	C6	1.459980
N4	C10	1.351793
N4	C5	1.423987
C5	C7	1.342288
C5	C8	1.478792
C6	H21	1.086685
C6	C9	1.514427
C6	H22	1.092414
C7	C12	1.497598
C7	C11	1.497756
C8	C14	1.394305
C8	C13	1.395915
C9	H24	1.096524
C9	H23	1.098258
C10	C15	1.518590
C11	H26	1.093565
C11	H25	1.088054
C11	H27	1.091784
C12	H29	1.092129
C12	H30	1.087062
C12	H28	1.092541
C13	H31	1.084135
C13	C17	1.386889
C14	C18	1.387481
C14	H32	1.082518
C15	H33	1.083581
C15	H34	1.088316
C16	H35	1.097320
C16	C20	1.516410
C16	H36	1.091738
C17	H37	1.082193
C17	C19	1.389260
C18	H38	1.082297
C18	C19	1.388093
C19	H39	1.082192
C20	H40	1.091218
C20	H41	1.091003
C20	H42	1.090883

Solvation input


CPCM Dielectric	-0.03624147Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1288.43900102	Eh
Nuclear Repulsion	1792.16655760	Eh
Electronic Energy	-3080.60555862	Eh
One Electron Energy	-5322.99054423	Eh
Two Electron Energy	2242.38498561	Eh
Potential Energy	-2572.42645761	Eh
Kinetic Energy	1283.98745659	Eh
Virial Ratio	2.00346697
Dispersion correction	-0.024757578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.11649	13.80625	-0.31024
y	-21.37512	19.58232	-1.79280
z	-16.96841	14.77172	-2.19669
μ [Debye]			7.25006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.43900102	Eh
Final Single Point Energy	-1288.4637586
CPCM Dielectric	-0.03624147	Eh
Nuclear Repulsion	1792.1665576	Eh
Dispersion correction	-0.024757578	Eh

Report data

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