pethoxamid_CONF59_water

Title:	pethoxamid_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/264729
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
pethoxamid_CONF59_water
Cl	1.058694	3.289453	-2.521695
O	-2.875281	-1.253311	0.338625
O	-1.111093	1.294546	-2.775452
N	-0.559151	0.228057	-0.865110
C	-0.017700	0.234578	0.453985
C	-1.100463	-1.035972	-1.355439
C	-0.580183	0.945480	1.443509
C	1.194281	-0.603856	0.601012
C	-2.572749	-1.242214	-1.037011
C	-0.572208	1.305825	-1.676876
C	-1.846117	1.728081	1.290386
C	0.022758	1.061118	2.810519
C	1.296409	-1.562049	1.608654
C	2.245184	-0.474843	-0.308601
C	0.134270	2.557363	-1.182337
C	-2.460888	-2.421114	1.022026
C	2.430769	-2.353060	1.722345
C	3.381621	-1.260552	-0.191440
C	3.478698	-2.202678	0.824984
C	-2.714292	-2.242954	2.499404
H	-0.493337	-1.840832	-0.939126
H	-0.974616	-1.091727	-2.436155
H	-3.160232	-0.435074	-1.479186
H	-2.891883	-2.176342	-1.519373
H	-2.525853	1.485931	2.110710
H	-1.640134	2.798288	1.370845
H	-2.375654	1.559078	0.356002
H	-0.561827	0.491306	3.537253
H	1.054069	0.721940	2.868954
H	-0.008633	2.102655	3.137797
H	0.476430	-1.699188	2.302953
H	2.181921	0.252197	-1.110050
H	-0.606552	3.285778	-0.854817
H	0.828833	2.381314	-0.368457
H	-1.395988	-2.622879	0.859580
H	-3.009439	-3.292911	0.641646
H	2.489880	-3.095184	2.507870
H	4.192377	-1.138830	-0.897824
H	4.363005	-2.820136	0.912573
H	-3.771832	-2.081664	2.712626
H	-2.149568	-1.399669	2.901780
H	-2.399694	-3.138485	3.035170

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	1.784487
O2	C16	1.415105
O2	C9	1.408554
O3	C10	1.223680
N4	C6	1.459867
N4	C5	1.425911
N4	C10	1.349340
C5	C8	1.481042
C5	C7	1.341986
C6	C9	1.520381
C6	H21	1.090742
C6	H22	1.089446
C7	C12	1.498541
C7	C11	1.496162
C8	C14	1.395864
C8	C13	1.394240
C9	H24	1.098688
C9	H23	1.091847
C10	C15	1.519877
C11	H26	1.092815
C11	H25	1.092524
C11	H27	1.087219
C12	H28	1.092963
C12	H30	1.092198
C12	H29	1.087225
C13	C17	1.387587
C13	H31	1.083155
C14	C18	1.386562
C14	H32	1.083933
C15	H33	1.089346
C15	H34	1.084348
C16	C20	1.509503
C16	H36	1.098011
C16	H35	1.095952
C17	C19	1.387814
C17	H37	1.082262
C18	C19	1.389296
C18	H38	1.082183
C19	H39	1.082093
C20	H41	1.091764
C20	H40	1.090811
C20	H42	1.089951

Solvation input


CPCM Dielectric	-0.03740802Eh
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	-1288.44177603	Eh
Nuclear Repulsion	1798.21748496	Eh
Electronic Energy	-3086.65926099	Eh
One Electron Energy	-5334.47336611	Eh
Two Electron Energy	2247.81410512	Eh
Potential Energy	-2572.42251542	Eh
Kinetic Energy	1283.98073939	Eh
Virial Ratio	2.00347438
Dispersion correction	-0.025586852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.87459	12.31073	0.43614
y	-16.60048	15.10243	-1.49805
z	22.97591	-20.21719	2.75872
μ [Debye]			8.05590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44177603	Eh
CPCM Dielectric	-0.03740802	Eh
Nuclear Repulsion	1798.21748496	Eh
Dispersion correction	-0.025586852	Eh

Report data

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