pethoxamid_CONF574_octanol

Title:	pethoxamid_CONF574_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367054
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_CONF574_octanol
Cl	-0.101283	4.159335	-0.205392
O	-2.986921	-1.969698	0.606905
O	-1.316439	2.030778	1.669687
N	-0.240656	0.451525	0.465274
C	0.703040	0.074822	-0.535631
C	-1.092125	-0.612428	0.981272
C	0.547834	0.459540	-1.812679
C	1.794150	-0.793324	-0.035947
C	-2.279870	-0.880879	0.071721
C	-0.403526	1.713302	0.926705
C	-0.639765	1.224979	-2.307932
C	1.568819	0.193690	-2.876790
C	2.125512	-1.980986	-0.688700
C	2.472418	-0.470569	1.140771
C	0.659020	2.735917	0.565384
C	-4.098877	-2.342657	-0.177955
C	3.125174	-2.807942	-0.197872
C	3.474782	-1.294395	1.630075
C	3.806245	-2.465949	0.961978
C	-4.786399	-3.525400	0.461365
H	-1.431612	-0.352633	1.983032
H	-0.486869	-1.517345	1.066654
H	-2.917448	0.012092	0.006961
H	-1.930562	-1.105655	-0.946264
H	-1.057586	0.714383	-3.179773
H	-1.439543	1.343941	-1.581700
H	-0.345115	2.219447	-2.649997
H	2.533378	-0.127823	-2.491380
H	1.215061	-0.565495	-3.578642
H	1.728631	1.102125	-3.462309
H	1.582574	-2.273515	-1.578576
H	2.221111	0.432946	1.683439
H	1.118970	3.076017	1.493325
H	1.438068	2.375682	-0.097178
H	-3.778078	-2.599029	-1.197472
H	-4.801066	-1.502582	-0.270298
H	3.362356	-3.728039	-0.716611
H	3.995444	-1.021843	2.539227
H	4.583383	-3.112424	1.348989
H	-5.144579	-3.287415	1.463848
H	-4.120634	-4.386845	0.528984
H	-5.648590	-3.818294	-0.138517

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	1.788372
O2	C9	1.404233
O2	C16	1.411223
O3	C10	1.219108
N4	C6	1.457137
N4	C10	1.353339
N4	C5	1.426281
C5	C7	1.342739
C5	C8	1.481176
C6	C9	1.519897
C6	H21	1.089159
C6	H22	1.092016
C7	C12	1.498472
C7	C11	1.497185
C8	C14	1.396024
C8	C13	1.395145
C9	H23	1.099135
C9	H24	1.099470
C10	C15	1.518321
C11	H25	1.093339
C11	H27	1.092151
C11	H26	1.086835
C12	H30	1.092532
C12	H28	1.087330
C12	H29	1.092750
C13	C17	1.387117
C13	H31	1.082698
C14	H32	1.083505
C14	C18	1.386666
C15	H34	1.084285
C15	H33	1.090090
C16	C20	1.510065
C16	H35	1.099115
C16	H36	1.098782
C17	H37	1.082554
C17	C19	1.387829
C18	H38	1.082558
C18	C19	1.388798
C19	H39	1.082428
C20	H40	1.090826
C20	H41	1.090827
C20	H42	1.090421

Solvation input


CPCM Dielectric	-0.02968538Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1288.45187447	Eh
Nuclear Repulsion	1733.82024727	Eh
Electronic Energy	-3022.27212174	Eh
One Electron Energy	-5205.60985220	Eh
Two Electron Energy	2183.33773046	Eh
Potential Energy	-2572.42073035	Eh
Kinetic Energy	1283.96885588	Eh
Virial Ratio	2.00349153
Dispersion correction	-0.022070512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.58292	9.96639	1.38346
y	-23.04586	21.49275	-1.55311
z	-9.05769	7.27468	-1.78302
μ [Debye]			6.96345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45187447	Eh
Final Single Point Energy	-1288.47394498
CPCM Dielectric	-0.02968538	Eh
Nuclear Repulsion	1733.82024727	Eh
Dispersion correction	-0.022070512	Eh

Report data

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