pethoxamid_CONF48_water

Title:	pethoxamid_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366998
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_CONF48_water
Cl	0.970109	3.801071	1.209282
O	-2.774014	-1.451849	-0.198479
O	-1.587481	2.265353	1.748408
N	-0.680263	0.545680	0.600408
C	0.044452	0.042988	-0.519960
C	-1.292957	-0.436860	1.489608
C	-0.367398	0.273890	-1.776762
C	1.248409	-0.735159	-0.151814
C	-2.693159	-0.862782	1.078162
C	-0.845647	1.858735	0.863743
C	-1.628437	1.008974	-2.109516
C	0.415185	-0.133719	-2.987397
C	2.141120	-0.233071	0.797163
C	1.495800	-1.993902	-0.699604
C	-0.027521	2.853473	0.059885
C	-2.236304	-2.758179	-0.282167
C	3.264602	-0.958025	1.165000
C	2.619930	-2.719521	-0.331862
C	3.508944	-2.203791	0.601085
C	-2.277274	-3.211521	-1.721839
H	-1.344357	-0.030761	2.499334
H	-0.623096	-1.295870	1.543847
H	-3.074472	-1.543113	1.852011
H	-3.352263	0.007489	1.061408
H	-1.395750	2.000037	-2.508328
H	-2.163640	0.480071	-2.901275
H	-2.311227	1.136536	-1.273210
H	0.440404	0.692392	-3.701514
H	1.440776	-0.424616	-2.774371
H	-0.074277	-0.967314	-3.497426
H	1.965434	0.737446	1.246533
H	0.796425	-2.417186	-1.410093
H	0.651741	2.412051	-0.660891
H	-0.692053	3.546851	-0.453881
H	-2.813582	-3.443130	0.352859
H	-1.202024	-2.789682	0.078716
H	3.950282	-0.549052	1.895713
H	2.793137	-3.695455	-0.766392
H	4.382845	-2.771348	0.893121
H	-1.672938	-2.564269	-2.360663
H	-3.295723	-3.224761	-2.112037
H	-1.877454	-4.222439	-1.799914

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	1.792853
O2	C9	1.408314
O2	C16	1.415144
O3	C10	1.224046
N4	C6	1.459950
N4	C10	1.349374
N4	C5	1.425881
C5	C7	1.342567
C5	C8	1.480053
C6	H22	1.090667
C6	H21	1.089543
C6	C9	1.520284
C7	C12	1.498072
C7	C11	1.497095
C8	C14	1.394887
C8	C13	1.396275
C9	H23	1.098677
C9	H24	1.091820
C10	C15	1.518230
C11	H25	1.093344
C11	H27	1.087144
C11	H26	1.092274
C12	H29	1.087124
C12	H28	1.092272
C12	H30	1.092970
C13	H31	1.083837
C13	C17	1.386749
C14	C18	1.387597
C14	H32	1.083092
C15	H33	1.084328
C15	H34	1.089188
C16	C20	1.509918
C16	H36	1.095885
C16	H35	1.098028
C17	H37	1.082293
C17	C19	1.389113
C18	H38	1.082250
C18	C19	1.388061
C19	H39	1.082178
C20	H41	1.090719
C20	H40	1.091904
C20	H42	1.089911

Solvation input


CPCM Dielectric	-0.03637816Eh
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	-1288.44126228	Eh
Nuclear Repulsion	1804.70478182	Eh
Electronic Energy	-3093.14604409	Eh
One Electron Energy	-5347.53034969	Eh
Two Electron Energy	2254.38430560	Eh
Potential Energy	-2572.41540751	Eh
Kinetic Energy	1283.97414523	Eh
Virial Ratio	2.00347913
Dispersion correction	-0.025826453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.34236	10.11191	0.76956
y	-23.73993	21.45798	-2.28195
z	-15.92298	14.10962	-1.81336
μ [Debye]			7.66250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44126228	Eh
Final Single Point Energy	-1288.46708873
CPCM Dielectric	-0.03637816	Eh
Nuclear Repulsion	1804.70478182	Eh
Dispersion correction	-0.025826453	Eh

Report data

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