pethoxamid_CONF537_water

Title:	pethoxamid_CONF537_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366990
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_CONF537_water
Cl	-0.610558	3.119535	1.583280
O	-1.870098	-1.356689	1.049743
O	-2.526080	1.505687	-0.058516
N	-0.819769	0.341059	-0.980541
C	0.557092	0.226221	-1.344510
C	-1.676595	-0.805829	-1.267757
C	1.019089	0.839503	-2.443886
C	1.358999	-0.630225	-0.440108
C	-1.614794	-1.901912	-0.219570
C	-1.347560	1.425709	-0.376910
C	0.138920	1.638571	-3.353882
C	2.463780	0.842476	-2.834691
C	1.303427	-0.440257	0.942080
C	2.130082	-1.680804	-0.937284
C	-0.424199	2.603618	-0.118599
C	-1.653871	-2.270658	2.105726
C	2.008829	-1.269535	1.800090
C	2.832806	-2.514360	-0.078781
C	2.772507	-2.313525	1.293353
C	-1.737743	-1.533645	3.420851
H	-1.370558	-1.230169	-2.224218
H	-2.699988	-0.455838	-1.390686
H	-2.357249	-2.666051	-0.487846
H	-0.635496	-2.394867	-0.238861
H	-0.923257	1.441240	-3.224985
H	0.304339	2.708344	-3.200667
H	0.397170	1.434617	-4.394935
H	3.130718	0.482402	-2.054938
H	2.625600	0.232167	-3.726080
H	2.768250	1.858227	-3.096687
H	0.712121	0.364400	1.361027
H	2.161768	-1.862654	-2.004247
H	0.628872	2.406382	-0.282967
H	-0.726649	3.435352	-0.754748
H	-0.667174	-2.741818	2.002615
H	-2.396360	-3.078930	2.072068
H	1.957041	-1.102870	2.868363
H	3.416950	-3.330804	-0.483177
H	3.313971	-2.967446	1.964465
H	-2.716946	-1.075441	3.565163
H	-0.979765	-0.751215	3.486177
H	-1.571415	-2.227715	4.244088

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	1.788097
O2	C9	1.404850
O2	C16	1.413221
O3	C10	1.223389
N4	C10	1.348851
N4	C6	1.460136
N4	C5	1.428778
C5	C7	1.340964
C5	C8	1.481384
C6	H22	1.088549
C6	C9	1.517865
C6	H21	1.090202
C7	C11	1.497097
C7	C12	1.496619
C8	C13	1.396288
C8	C14	1.394801
C9	H24	1.096541
C9	H23	1.098690
C10	C15	1.518812
C11	H26	1.093276
C11	H27	1.091825
C11	H25	1.088014
C12	H28	1.087416
C12	H29	1.092354
C12	H30	1.092288
C13	C17	1.386173
C13	H31	1.082881
C14	H32	1.082813
C14	C18	1.387683
C15	H34	1.089928
C15	H33	1.083918
C16	H35	1.098269
C16	C20	1.509893
C16	H36	1.098056
C17	C19	1.389209
C17	H37	1.082435
C18	H38	1.082285
C18	C19	1.388064
C19	H39	1.082214
C20	H40	1.090695
C20	H42	1.089549
C20	H41	1.091327

Solvation input


CPCM Dielectric	-0.04385714Eh
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	-1288.44078881	Eh
Nuclear Repulsion	1815.91905301	Eh
Electronic Energy	-3104.35984182	Eh
One Electron Energy	-5371.10563478	Eh
Two Electron Energy	2266.74579297	Eh
Potential Energy	-2572.42743974	Eh
Kinetic Energy	1283.98665093	Eh
Virial Ratio	2.00346899
Dispersion correction	-0.025243911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.94295	-2.53475	2.40820
y	-15.81949	14.18894	-1.63055
z	-8.13268	5.98636	-2.14632
μ [Debye]			9.18740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44078881	Eh
Final Single Point Energy	-1288.46603272
CPCM Dielectric	-0.04385714	Eh
Nuclear Repulsion	1815.91905301	Eh
Dispersion correction	-0.025243911	Eh

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