pethoxamid_CONF100_water

Title:	pethoxamid_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367040
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_CONF100_water
Cl	-0.572623	3.201262	1.540651
O	-1.502401	-1.584952	1.347654
O	-2.384663	1.318442	0.150135
N	-0.686404	0.195687	-0.835868
C	0.661434	0.154321	-1.309100
C	-1.496469	-1.003882	-1.034476
C	0.980796	0.746765	-2.469681
C	1.595814	-0.600150	-0.442033
C	-1.298305	-2.065236	0.040455
C	-1.225657	1.275817	-0.239366
C	-0.033111	1.432579	-3.331908
C	2.379712	0.835791	-2.993524
C	1.603120	-0.389656	0.939037
C	2.443163	-1.576148	-0.967549
C	-0.338522	2.499622	-0.085771
C	-2.855061	-1.578447	1.766512
C	2.447906	-1.116156	1.763136
C	3.285609	-2.307506	-0.142195
C	3.292426	-2.079650	1.226876
C	-2.955142	-0.838505	3.078196
H	-1.226460	-1.439769	-1.997824
H	-2.543182	-0.711857	-1.106520
H	-1.965917	-2.905273	-0.189886
H	-0.279440	-2.453057	-0.001603
H	0.064965	2.517694	-3.245372
H	0.148579	1.192256	-4.380710
H	-1.062137	1.169120	-3.099744
H	2.513992	0.176764	-3.854186
H	2.570088	1.850488	-3.349875
H	3.141593	0.588766	-2.258331
H	0.951297	0.350866	1.385230
H	2.427292	-1.784641	-2.029714
H	0.722358	2.311371	-0.207183
H	-0.641668	3.247601	-0.817918
H	-3.215639	-2.608089	1.882427
H	-3.499793	-1.100817	1.021408
H	2.442250	-0.931782	2.829525
H	3.928767	-3.065437	-0.570131
H	3.945467	-2.652059	1.872604
H	-2.655287	0.204081	2.970754
H	-2.332204	-1.297698	3.845952
H	-3.984686	-0.854681	3.434046

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	1.786715
O2	C16	1.416041
O2	C9	1.407515
O3	C10	1.223447
N4	C10	1.346584
N4	C6	1.461033
N4	C5	1.429100
C5	C7	1.341615
C5	C8	1.481249
C6	C9	1.523554
C6	H21	1.091303
C6	H22	1.089072
C7	C11	1.497259
C7	C12	1.496430
C8	C13	1.397038
C8	C14	1.395256
C9	H24	1.090990
C9	H23	1.097463
C10	C15	1.519309
C11	H25	1.092969
C11	H26	1.091216
C11	H27	1.087293
C12	H30	1.087195
C12	H28	1.092285
C12	H29	1.092172
C13	C17	1.385859
C13	H31	1.082744
C14	C18	1.387735
C14	H32	1.082551
C15	H34	1.089683
C15	H33	1.084272
C16	H36	1.094984
C16	H35	1.097094
C16	C20	1.509319
C17	C19	1.388924
C17	H37	1.082225
C18	H38	1.082239
C18	C19	1.387919
C19	H39	1.082164
C20	H42	1.089427
C20	H40	1.090157
C20	H41	1.090119

Solvation input


CPCM Dielectric	-0.03999108Eh
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	-1288.44009641	Eh
Nuclear Repulsion	1803.90396758	Eh
Electronic Energy	-3092.34406399	Eh
One Electron Energy	-5347.19483791	Eh
Two Electron Energy	2254.85077391	Eh
Potential Energy	-2572.43107426	Eh
Kinetic Energy	1283.99097785	Eh
Virial Ratio	2.00346507
Dispersion correction	-0.024474328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41542	1.93768	1.52226
y	-13.57796	12.39204	-1.18592
z	-9.98541	7.34793	-2.63748
μ [Debye]			8.30666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44009641	Eh
Final Single Point Energy	-1288.46457074
CPCM Dielectric	-0.03999108	Eh
Nuclear Repulsion	1803.90396758	Eh
Dispersion correction	-0.024474328	Eh

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