pethoxamid_CONF119_water

Title:	pethoxamid_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367032
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_CONF119_water
Cl	-0.645302	4.035523	-0.168757
O	-2.070405	-1.882550	-0.041940
O	-1.342624	2.030214	1.999076
N	-0.318128	0.373696	0.854441
C	0.424292	-0.074184	-0.278867
C	-0.960553	-0.653213	1.670313
C	0.002731	0.171821	-1.528169
C	1.635755	-0.851224	0.064169
C	-2.291347	-1.128039	1.125228
C	-0.532684	1.672813	1.155090
C	-1.288220	0.859982	-1.845508
C	0.794033	-0.192873	-2.746559
C	2.559617	-0.351246	0.982769
C	1.852093	-2.116535	-0.481006
C	0.352484	2.706276	0.485141
C	-3.248792	-2.183210	-0.759472
C	3.689707	-1.082778	1.316992
C	2.981690	-2.849409	-0.146439
C	3.906063	-2.333085	0.751360
C	-2.875184	-2.922407	-2.022880
H	-1.106041	-0.271204	2.679033
H	-0.274052	-1.498099	1.753394
H	-2.786342	-1.734600	1.896175
H	-2.946139	-0.269929	0.924348
H	-1.969099	0.955990	-1.002831
H	-1.104164	1.860237	-2.244215
H	-1.807407	0.309174	-2.633709
H	0.811053	0.651468	-3.439332
H	1.822325	-0.476528	-2.536897
H	0.316643	-1.019213	-3.279346
H	2.401426	0.621580	1.433509
H	1.122511	-2.535547	-1.162855
H	0.997462	3.129564	1.255716
H	0.977255	2.328014	-0.315623
H	-3.789167	-1.260103	-1.007234
H	-3.926616	-2.793883	-0.148194
H	4.403014	-0.676387	2.022240
H	3.133049	-3.829877	-0.579097
H	4.785904	-2.904920	1.015972
H	-2.237103	-2.314894	-2.667696
H	-3.775178	-3.171917	-2.584806
H	-2.352068	-3.853883	-1.802120

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	1.786073
O2	C16	1.412036
O2	C9	1.407261
O3	C10	1.223131
N4	C6	1.460445
N4	C10	1.350603
N4	C5	1.426945
C5	C7	1.341263
C5	C8	1.479563
C6	H22	1.091796
C6	H21	1.088400
C6	C9	1.514460
C7	C12	1.497877
C7	C11	1.496938
C8	C14	1.394643
C8	C13	1.395466
C9	H23	1.098770
C9	H24	1.097934
C10	C15	1.516707
C11	H26	1.092407
C11	H25	1.087620
C11	H27	1.092797
C12	H29	1.087108
C12	H28	1.092308
C12	H30	1.092978
C13	H31	1.083781
C13	C17	1.387064
C14	C18	1.387454
C14	H32	1.082949
C15	H33	1.090392
C15	H34	1.083810
C16	H36	1.098193
C16	C20	1.510694
C16	H35	1.097961
C17	H37	1.082282
C17	C19	1.389251
C18	H38	1.082322
C18	C19	1.388200
C19	H39	1.082190
C20	H40	1.091791
C20	H42	1.090886
C20	H41	1.089957

Solvation input


CPCM Dielectric	-0.03509072Eh
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	-1288.44161851	Eh
Nuclear Repulsion	1787.42668121	Eh
Electronic Energy	-3075.86829972	Eh
One Electron Energy	-5313.51315523	Eh
Two Electron Energy	2237.64485551	Eh
Potential Energy	-2572.42355731	Eh
Kinetic Energy	1283.98193881	Eh
Virial Ratio	2.00347332
Dispersion correction	-0.024633461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.69732	6.58183	0.88451
y	-22.72741	20.93255	-1.79486
z	-11.24213	10.06352	-1.17860
μ [Debye]			5.90276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44161851	Eh
Final Single Point Energy	-1288.46625197
CPCM Dielectric	-0.03509072	Eh
Nuclear Repulsion	1787.42668121	Eh
Dispersion correction	-0.024633461	Eh

Report data

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