pethoxamid_CONF89_water

Title:	pethoxamid_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366977
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_CONF89_water
Cl	1.473650	2.880314	-2.613476
O	-2.558000	-1.408883	0.802140
O	-1.277097	1.600249	-2.677700
N	-0.654161	0.453260	-0.827868
C	-0.039417	0.426531	0.457727
C	-1.363107	-0.749656	-1.254471
C	-0.472989	1.228117	1.444065
C	1.066994	-0.547386	0.577064
C	-2.682233	-0.987534	-0.537641
C	-0.626743	1.530137	-1.643612
C	-1.664769	2.124205	1.309013
C	0.218723	1.355422	2.766210
C	1.151312	-1.416963	1.664446
C	2.027781	-0.646468	-0.431313
C	0.297600	2.676501	-1.274010
C	-2.178307	-2.766585	0.937439
C	2.179727	-2.343226	1.755961
C	3.056340	-1.571634	-0.340142
C	3.137173	-2.422873	0.754268
C	-2.222941	-3.158605	2.394924
H	-0.693498	-1.603408	-1.129775
H	-1.564068	-0.673142	-2.320554
H	-3.268685	-0.065926	-0.531766
H	-3.248867	-1.726937	-1.119245
H	-2.268507	2.070162	2.217406
H	-1.353438	3.168157	1.212476
H	-2.310316	1.887170	0.466243
H	-0.364219	0.878620	3.557718
H	1.219661	0.931490	2.782316
H	0.296478	2.411568	3.034511
H	0.396487	-1.379272	2.439498
H	1.980366	0.009657	-1.292338
H	-0.276297	3.597956	-1.194829
H	0.870907	2.534582	-0.365711
H	-1.169805	-2.938592	0.542542
H	-2.857933	-3.403838	0.356079
H	2.225292	-3.011052	2.606312
H	3.796786	-1.628311	-1.127357
H	3.937582	-3.147960	0.821747
H	-3.226432	-3.055083	2.809038
H	-1.538282	-2.558952	2.996060
H	-1.925561	-4.202132	2.499086

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	1.794102
O2	C9	1.409958
O2	C16	1.416272
O3	C10	1.223607
N4	C10	1.351242
N4	C6	1.460000
N4	C5	1.425265
C5	C7	1.342903
C5	C8	1.478817
C6	C9	1.520041
C6	H22	1.087554
C6	H21	1.092162
C7	C12	1.497578
C7	C11	1.497181
C8	C14	1.396336
C8	C13	1.394874
C9	H23	1.092393
C9	H24	1.098205
C10	C15	1.518277
C11	H26	1.093655
C11	H25	1.092061
C11	H27	1.087740
C12	H30	1.092463
C12	H28	1.092541
C12	H29	1.087131
C13	C17	1.387074
C13	H31	1.082537
C14	H32	1.083565
C14	C18	1.386426
C15	H34	1.083434
C15	H33	1.088442
C16	C20	1.509945
C16	H35	1.096634
C16	H36	1.098163
C17	H37	1.082204
C17	C19	1.387961
C18	H38	1.082211
C18	C19	1.388839
C19	H39	1.082109
C20	H42	1.090061
C20	H40	1.090505
C20	H41	1.090737

Solvation input


CPCM Dielectric	-0.03621420Eh
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	-1288.43946068	Eh
Nuclear Repulsion	1798.63504680	Eh
Electronic Energy	-3087.07450748	Eh
One Electron Energy	-5335.55560833	Eh
Two Electron Energy	2248.48110085	Eh
Potential Energy	-2572.42330275	Eh
Kinetic Energy	1283.98384207	Eh
Virial Ratio	2.00347015
Dispersion correction	-0.025032666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.21760	12.41712	0.19952
y	-15.82757	14.61869	-1.20888
z	22.31494	-19.93088	2.38406
μ [Debye]			6.81322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.43946068	Eh
Final Single Point Energy	-1288.46449334
CPCM Dielectric	-0.0362142	Eh
Nuclear Repulsion	1798.6350468	Eh
Dispersion correction	-0.025032666	Eh

Report data

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