pethoxamid_CONF354_water

Title:	pethoxamid_CONF354_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367011
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_CONF354_water
Cl	0.214992	3.883792	1.248576
O	-3.133584	-1.075466	0.434034
O	-1.644199	1.648307	1.786281
N	-0.476666	0.178397	0.524444
C	0.360090	-0.111690	-0.591446
C	-0.915257	-0.971724	1.309827
C	-0.037755	0.115518	-1.853350
C	1.666625	-0.698706	-0.213361
C	-1.951136	-1.819851	0.609789
C	-0.852556	1.425897	0.882066
C	-1.396736	0.623984	-2.218641
C	0.865999	-0.065687	-3.034230
C	2.452490	-0.080206	0.760021
C	2.108030	-1.898851	-0.768824
C	-0.230158	2.578804	0.111094
C	-4.208737	-1.823785	-0.102514
C	3.663604	-0.634631	1.145659
C	3.318012	-2.456158	-0.380084
C	4.100336	-1.824843	0.577027
C	-4.022563	-2.235901	-1.550342
H	-1.283362	-0.629857	2.274588
H	-0.046111	-1.601984	1.508135
H	-1.550177	-2.180110	-0.345600
H	-2.136878	-2.706437	1.231286
H	-1.797173	0.032716	-3.045255
H	-2.119781	0.596850	-1.408002
H	-1.333374	1.652771	-2.583279
H	0.557764	-0.928538	-3.628932
H	0.788790	0.804419	-3.689948
H	1.912835	-0.194898	-2.771108
H	2.117918	0.844512	1.216128
H	1.491560	-2.409190	-1.498413
H	0.665403	2.312236	-0.439908
H	-0.960137	2.987329	-0.587402
H	-5.089287	-1.185097	-0.014872
H	-4.393114	-2.712344	0.515269
H	4.267161	-0.138483	1.894444
H	3.642549	-3.391599	-0.817045
H	5.041749	-2.261379	0.884037
H	-3.835904	-1.372774	-2.190979
H	-4.933044	-2.720862	-1.904566
H	-3.205911	-2.945731	-1.684741

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	1.787461
O2	C16	1.415563
O2	C9	1.408255
O3	C10	1.222199
N4	C6	1.460126
N4	C10	1.351090
N4	C5	1.424613
C5	C7	1.342500
C5	C8	1.481408
C6	H21	1.087722
C6	C9	1.510767
C6	H22	1.091773
C7	C12	1.498027
C7	C11	1.496264
C8	C14	1.394176
C8	C13	1.395564
C9	H24	1.098541
C9	H23	1.096961
C10	C15	1.520188
C11	H27	1.093334
C11	H26	1.086585
C11	H25	1.092354
C12	H30	1.087104
C12	H29	1.092251
C12	H28	1.092333
C13	H31	1.084009
C13	C17	1.386687
C14	C18	1.387720
C14	H32	1.082950
C15	H33	1.084754
C15	H34	1.089798
C16	H35	1.091317
C16	H36	1.097810
C16	C20	1.516808
C17	C19	1.389490
C17	H37	1.082184
C18	H38	1.082270
C18	C19	1.388039
C19	H39	1.082163
C20	H40	1.090984
C20	H41	1.090705
C20	H42	1.090340

Solvation input


CPCM Dielectric	-0.04214763Eh
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	-1288.44115536	Eh
Nuclear Repulsion	1770.01709735	Eh
Electronic Energy	-3058.45825271	Eh
One Electron Energy	-5278.54232251	Eh
Two Electron Energy	2220.08406981	Eh
Potential Energy	-2572.42403807	Eh
Kinetic Energy	1283.98288271	Eh
Virial Ratio	2.00347222
Dispersion correction	-0.023643184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.93099	10.89428	0.96329
y	-23.04153	20.49766	-2.54388
z	-18.06506	15.39406	-2.67100
μ [Debye]			9.69005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44115536	Eh
Final Single Point Energy	-1288.46479854
CPCM Dielectric	-0.04214763	Eh
Nuclear Repulsion	1770.01709735	Eh
Dispersion correction	-0.023643184	Eh

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