pethoxamid_CONF161_water

Title:	pethoxamid_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367027
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_CONF161_water
Cl	0.580842	3.729309	1.703480
O	-1.674332	-2.060678	0.492368
O	-1.902881	2.415619	0.873567
N	-0.941217	0.842142	-0.426172
C	0.183283	0.365340	-1.168306
C	-2.183207	0.073992	-0.465600
C	0.438033	0.869720	-2.386759
C	0.975245	-0.689437	-0.495274
C	-2.390668	-0.867343	0.704919
C	-0.931223	2.007878	0.253590
C	-0.454530	1.870839	-3.051614
C	1.649715	0.516992	-3.192536
C	1.282389	-0.590056	0.864175
C	1.392113	-1.830392	-1.182216
C	0.343449	2.831321	0.181217
C	-1.691926	-2.920779	1.611923
C	2.011948	-1.579623	1.504477
C	2.121391	-2.822521	-0.542777
C	2.439130	-2.699395	0.802618
C	-1.077830	-4.246941	1.231266
H	-2.205211	-0.485244	-1.401709
H	-3.020032	0.770599	-0.504006
H	-2.084352	-0.380290	1.639615
H	-3.464136	-1.081455	0.794771
H	-1.410582	2.016452	-2.554212
H	0.044702	2.840770	-3.119250
H	-0.654411	1.558441	-4.079121
H	2.050398	1.418170	-3.660882
H	2.444455	0.059166	-2.608350
H	1.393513	-0.165786	-4.005872
H	0.952412	0.265456	1.440267
H	1.123268	-1.958864	-2.222657
H	1.240064	2.246778	0.002646
H	0.248997	3.559686	-0.625688
H	-2.722392	-3.072915	1.959770
H	-1.138683	-2.470143	2.447206
H	2.245424	-1.476036	2.556188
H	2.427351	-3.702089	-1.094309
H	3.002821	-3.474946	1.304362
H	-1.088567	-4.917859	2.089979
H	-0.041317	-4.132332	0.912159
H	-1.635006	-4.727203	0.425973

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	1.783262
O2	C9	1.407964
O2	C16	1.411909
O3	C10	1.222597
N4	C5	1.429197
N4	C6	1.460872
N4	C10	1.349488
C5	C7	1.343103
C5	C8	1.480787
C6	H21	1.090655
C6	H22	1.089501
C6	C9	1.516333
C7	C12	1.497287
C7	C11	1.496977
C8	C14	1.395509
C8	C13	1.397253
C9	H24	1.098295
C9	H23	1.097591
C10	C15	1.519238
C11	H27	1.092390
C11	H26	1.092965
C11	H25	1.087496
C12	H30	1.092401
C12	H28	1.091795
C12	H29	1.087423
C13	C17	1.386177
C13	H31	1.082898
C14	C18	1.387461
C14	H32	1.082266
C15	H34	1.091115
C15	H33	1.085125
C16	C20	1.510205
C16	H36	1.098566
C16	H35	1.098182
C17	C19	1.388877
C17	H37	1.082283
C18	C19	1.387878
C18	H38	1.082330
C19	H39	1.082115
C20	H40	1.089786
C20	H41	1.090561
C20	H42	1.090685

Solvation input


CPCM Dielectric	-0.03759839Eh
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	-1288.44077792	Eh
Nuclear Repulsion	1795.45677762	Eh
Electronic Energy	-3083.89755554	Eh
One Electron Energy	-5329.83768580	Eh
Two Electron Energy	2245.94013026	Eh
Potential Energy	-2572.42122676	Eh
Kinetic Energy	1283.98044884	Eh
Virial Ratio	2.00347383
Dispersion correction	-0.024766538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.80436	3.65884	0.85448
y	-22.25531	20.77531	-1.48000
z	-12.05645	10.11445	-1.94200
μ [Debye]			6.57531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44077792	Eh
Final Single Point Energy	-1288.46554445
CPCM Dielectric	-0.03759839	Eh
Nuclear Repulsion	1795.45677762	Eh
Dispersion correction	-0.024766538	Eh

Report data

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