pethoxamid_CONF263_water

Title:	pethoxamid_CONF263_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367016
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_CONF263_water
Cl	0.142337	3.592005	1.703302
O	-1.767304	-1.581106	1.365853
O	-2.202595	2.326425	0.348332
N	-0.916726	0.687187	-0.516419
C	0.301321	0.287680	-1.147191
C	-2.072044	-0.200776	-0.659373
C	0.643124	0.804150	-2.338057
C	1.096870	-0.711121	-0.399415
C	-2.641079	-0.749932	0.639608
C	-1.106032	1.924992	-0.016617
C	-0.228226	1.761969	-3.091174
C	1.949167	0.523059	-3.014521
C	1.395591	-0.510441	0.949868
C	1.551009	-1.877733	-1.014402
C	0.107432	2.833053	0.084629
C	-1.616926	-2.882027	0.827450
C	2.173533	-1.422370	1.646100
C	2.315521	-2.800124	-0.313291
C	2.638911	-2.569929	1.016450
C	-0.894167	-3.750003	1.830123
H	-1.770911	-1.015274	-1.317437
H	-2.873492	0.328156	-1.181635
H	-2.923041	0.064545	1.306342
H	-3.564268	-1.286405	0.382745
H	0.173538	2.776546	-3.028030
H	-0.231148	1.500839	-4.151263
H	-1.262062	1.787105	-2.753469
H	2.372591	1.457219	-3.390061
H	2.687242	0.054764	-2.368063
H	1.804265	-0.121242	-3.884503
H	1.036022	0.373737	1.462203
H	1.296131	-2.070269	-2.048988
H	1.058848	2.333896	-0.056863
H	0.019686	3.629897	-0.651969
H	-1.057547	-2.859001	-0.115143
H	-2.602450	-3.310092	0.601751
H	2.410455	-1.240610	2.686330
H	2.654509	-3.701484	-0.807117
H	3.238521	-3.285650	1.563512
H	-0.747488	-4.746695	1.414490
H	-1.464458	-3.853646	2.754014
H	0.088167	-3.345559	2.074576

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	1.788108
O2	C9	1.407752
O2	C16	1.415940
O3	C10	1.223432
N4	C10	1.348258
N4	C6	1.464129
N4	C5	1.428677
C5	C7	1.342286
C5	C8	1.479754
C6	C9	1.520765
C6	H22	1.093090
C6	H21	1.089558
C7	C12	1.497453
C7	C11	1.497950
C8	C13	1.396450
C8	C14	1.394788
C9	H23	1.089683
C9	H24	1.098208
C10	C15	1.518987
C11	H27	1.087885
C11	H26	1.091781
C11	H25	1.093054
C12	H30	1.092240
C12	H28	1.092233
C12	H29	1.087181
C13	C17	1.386199
C13	H31	1.083304
C14	C18	1.388107
C14	H32	1.082775
C15	H33	1.083684
C15	H34	1.088686
C16	H35	1.096320
C16	H36	1.097924
C16	C20	1.510336
C17	C19	1.389218
C17	H37	1.082242
C18	H38	1.082232
C18	C19	1.387725
C19	H39	1.082158
C20	H40	1.089798
C20	H41	1.090664
C20	H42	1.090097

Solvation input


CPCM Dielectric	-0.04004568Eh
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	-1288.44005024	Eh
Nuclear Repulsion	1803.54967218	Eh
Electronic Energy	-3091.98972241	Eh
One Electron Energy	-5345.83502908	Eh
Two Electron Energy	2253.84530667	Eh
Potential Energy	-2572.42146730	Eh
Kinetic Energy	1283.98141706	Eh
Virial Ratio	2.00347251
Dispersion correction	-0.025431432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29800	1.02616	1.32415
y	-21.62465	19.79873	-1.82593
z	-13.64408	10.79233	-2.85175
μ [Debye]			9.24176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44005024	Eh
Final Single Point Energy	-1288.46548167
CPCM Dielectric	-0.04004568	Eh
Nuclear Repulsion	1803.54967218	Eh
Dispersion correction	-0.025431432	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License