pethoxamid_CONF152_water

Title:	pethoxamid_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367029
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_CONF152_water
Cl	-0.573926	4.050391	-0.066961
O	-2.091974	-1.788489	-0.366861
O	-1.360504	1.907757	1.941026
N	-0.278880	0.335143	0.735346
C	0.544174	-0.037416	-0.368926
C	-0.958684	-0.739748	1.453436
C	0.211768	0.291734	-1.626151
C	1.738713	-0.824944	0.010237
C	-2.296796	-1.138312	0.866639
C	-0.509631	1.610867	1.113637
C	-1.059411	0.994804	-1.988197
C	1.097739	0.023807	-2.804017
C	2.582323	-0.381553	1.029752
C	2.016928	-2.046048	-0.603117
C	0.400659	2.689980	0.559462
C	-3.264171	-1.969012	-1.136949
C	3.693439	-1.124361	1.400603
C	3.127090	-2.790686	-0.231446
C	3.971222	-2.330373	0.769614
C	-4.219243	-3.001929	-0.570545
H	-1.107439	-0.440553	2.489632
H	-0.293913	-1.605140	1.473203
H	-2.793283	-1.797995	1.589444
H	-2.938265	-0.256127	0.743419
H	-1.790869	1.049266	-1.185719
H	-0.854170	2.013042	-2.324819
H	-1.528047	0.483636	-2.832326
H	1.165709	0.922282	-3.421589
H	2.108080	-0.275579	-2.537413
H	0.670236	-0.755123	-3.439393
H	2.376506	0.555748	1.533291
H	1.350843	-2.423525	-1.368813
H	0.996357	3.069344	1.390206
H	1.073496	2.367915	-0.226666
H	-2.925569	-2.283381	-2.125914
H	-3.784238	-1.010746	-1.265421
H	4.343879	-0.760649	2.185451
H	3.325076	-3.737306	-0.717268
H	4.835611	-2.911523	1.063219
H	-4.657014	-2.689081	0.378095
H	-3.720932	-3.960508	-0.419171
H	-5.039855	-3.160627	-1.271340

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	1.786880
O2	C9	1.409328
O2	C16	1.414097
O3	C10	1.223397
N4	C5	1.426757
N4	C6	1.460540
N4	C10	1.350489
C5	C7	1.341435
C5	C8	1.480165
C6	H21	1.088737
C6	C9	1.514506
C6	H22	1.091428
C7	C12	1.498031
C7	C11	1.497091
C8	C13	1.395595
C8	C14	1.394526
C9	H23	1.097328
C9	H24	1.097687
C10	C15	1.516649
C11	H26	1.091901
C11	H25	1.087183
C11	H27	1.092459
C12	H28	1.092370
C12	H29	1.086968
C12	H30	1.092334
C13	H31	1.083718
C13	C17	1.387037
C14	C18	1.387474
C14	H32	1.082797
C15	H34	1.083712
C15	H33	1.090371
C16	H36	1.097838
C16	H35	1.091573
C16	C20	1.516540
C17	H37	1.082287
C17	C19	1.389164
C18	H38	1.082271
C18	C19	1.388009
C19	H39	1.082177
C20	H41	1.090918
C20	H42	1.090735
C20	H40	1.090612

Solvation input


CPCM Dielectric	-0.03530064Eh
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	-1288.44051093	Eh
Nuclear Repulsion	1773.89242604	Eh
Electronic Energy	-3062.33293697	Eh
One Electron Energy	-5286.52055976	Eh
Two Electron Energy	2224.18762279	Eh
Potential Energy	-2572.42002474	Eh
Kinetic Energy	1283.97951381	Eh
Virial Ratio	2.00347435
Dispersion correction	-0.023841940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.65631	8.60821	0.95190
y	-22.15076	20.46412	-1.68664
z	-9.35379	8.18687	-1.16692
μ [Debye]			5.74726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44051093	Eh
Final Single Point Energy	-1288.46435287
CPCM Dielectric	-0.03530064	Eh
Nuclear Repulsion	1773.89242604	Eh
Dispersion correction	-0.023841940	Eh

Report data

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