pethoxamid_CONF403_water

Title:	pethoxamid_CONF403_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367002
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_CONF403_water
Cl	-0.115252	3.910910	1.184731
O	-3.197538	-0.967479	0.289969
O	-1.654730	1.498009	1.715114
N	-0.442673	0.084472	0.434973
C	0.474816	-0.149161	-0.631655
C	-0.955458	-1.103160	1.108406
C	0.131253	0.069716	-1.911128
C	1.785408	-0.676524	-0.182114
C	-2.059698	-1.796585	0.344707
C	-0.830992	1.314877	0.832294
C	-1.235671	0.501843	-2.338047
C	1.094173	-0.062169	-3.050377
C	2.460724	-0.064339	0.875520
C	2.345349	-1.816879	-0.757877
C	-0.177747	2.486389	0.113502
C	-4.163575	-1.387121	-0.655395
C	3.677586	-0.558684	1.319866
C	3.560930	-2.315020	-0.310324
C	4.233851	-1.684813	0.727113
C	-4.860916	-2.683575	-0.291356
H	-1.285576	-0.840831	2.112188
H	-0.131323	-1.810017	1.222951
H	-1.712534	-2.048940	-0.667087
H	-2.273094	-2.744625	0.853718
H	-1.204314	1.512746	-2.752521
H	-1.588025	-0.146404	-3.143900
H	-1.977481	0.485537	-1.544536
H	0.862745	-0.945367	-3.650335
H	0.992346	0.797664	-3.715882
H	2.134931	-0.127489	-2.743102
H	2.039390	0.811051	1.355256
H	1.817856	-2.331090	-1.551389
H	0.836646	2.279214	-0.214054
H	-0.768594	2.761562	-0.760103
H	-3.702931	-1.480356	-1.647895
H	-4.895074	-0.579435	-0.715830
H	4.192527	-0.063311	2.132616
H	3.975494	-3.205106	-0.765432
H	5.180147	-2.074466	1.078904
H	-5.319781	-2.625042	0.696503
H	-4.184430	-3.538916	-0.305210
H	-5.652187	-2.884133	-1.014636

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	1.783451
O2	C9	1.408933
O2	C16	1.415288
O3	C10	1.221250
N4	C10	1.350019
N4	C6	1.458400
N4	C5	1.426207
C5	C7	1.342756
C5	C8	1.482515
C6	C9	1.511099
C6	H21	1.088748
C6	H22	1.091772
C7	C12	1.497497
C7	C11	1.495819
C8	C14	1.394793
C8	C13	1.396213
C9	H24	1.097000
C9	H23	1.099060
C10	C15	1.521786
C11	H25	1.093022
C11	H27	1.086374
C11	H26	1.092601
C12	H30	1.087135
C12	H29	1.092052
C12	H28	1.092496
C13	H31	1.083502
C13	C17	1.386569
C14	C18	1.387835
C14	H32	1.082739
C15	H33	1.085913
C15	H34	1.089957
C16	C20	1.516444
C16	H35	1.098154
C16	H36	1.091375
C17	C19	1.388868
C17	H37	1.082184
C18	H38	1.082238
C18	C19	1.387897
C19	H39	1.082156
C20	H40	1.090802
C20	H42	1.090627
C20	H41	1.090612

Solvation input


CPCM Dielectric	-0.04436687Eh
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	-1288.44294280	Eh
Nuclear Repulsion	1759.43833308	Eh
Electronic Energy	-3047.88127587	Eh
One Electron Energy	-5257.33300055	Eh
Two Electron Energy	2209.45172467	Eh
Potential Energy	-2572.42501354	Eh
Kinetic Energy	1283.98207074	Eh
Virial Ratio	2.00347425
Dispersion correction	-0.023084905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.52147	10.76011	1.23864
y	-23.54088	21.10102	-2.43986
z	-16.75439	13.85576	-2.89864
μ [Debye]			10.13194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.4429428	Eh
Final Single Point Energy	-1288.4660277
CPCM Dielectric	-0.04436687	Eh
Nuclear Repulsion	1759.43833308	Eh
Dispersion correction	-0.023084905	Eh

Report data

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