pethoxamid_CONF87_octanol

Title:	pethoxamid_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367043
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_CONF87_octanol
Cl	0.688664	4.309808	0.648907
O	-2.798244	-1.388178	-0.125514
O	-1.402792	2.506867	1.571648
N	-0.659169	0.646315	0.532742
C	0.066007	0.030842	-0.527202
C	-1.341610	-0.224899	1.481924
C	-0.308878	0.180127	-1.808669
C	1.231223	-0.761840	-0.071521
C	-2.743836	-0.627798	1.056026
C	-0.706603	1.986516	0.718396
C	-1.563994	0.879644	-2.228180
C	0.499739	-0.322654	-2.966153
C	1.457357	-2.056621	-0.539395
C	2.101482	-0.239892	0.887805
C	0.171042	2.827977	-0.197898
C	-2.368456	-2.725670	0.018574
C	2.540869	-2.796440	-0.088583
C	3.185765	-0.977776	1.337155
C	3.410959	-2.258728	0.849415
C	-2.488682	-3.428055	-1.312866
H	-1.408837	0.276632	2.446784
H	-0.715365	-1.104910	1.637672
H	-3.206987	-1.169293	1.893319
H	-3.345734	0.267441	0.882981
H	-2.223661	1.156549	-1.409711
H	-1.331658	1.783806	-2.796802
H	-2.128411	0.233896	-2.905912
H	0.557404	0.451706	-3.735001
H	1.516078	-0.608489	-2.705618
H	0.017092	-1.183595	-3.435877
H	0.770693	-2.498133	-1.251086
H	1.935910	0.754611	1.285665
H	1.067117	2.311497	-0.529491
H	-0.392210	3.134926	-1.079695
H	-2.979434	-3.239550	0.773887
H	-1.329257	-2.779229	0.366526
H	2.696734	-3.800340	-0.462583
H	3.855164	-0.551603	2.073525
H	4.254666	-2.836163	1.205004
H	-3.518596	-3.435916	-1.672546
H	-2.162450	-4.463763	-1.212629
H	-1.864414	-2.957087	-2.074314

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	1.783489
O2	C9	1.406120
O2	C16	1.412220
O3	C10	1.217983
N4	C10	1.353830
N4	C6	1.457973
N4	C5	1.424138
C5	C7	1.343496
C5	C8	1.481121
C6	C9	1.519853
C6	H21	1.089499
C6	H22	1.091265
C7	C12	1.498806
C7	C11	1.496873
C8	C13	1.395170
C8	C14	1.396455
C9	H24	1.092556
C9	H23	1.099448
C10	C15	1.522469
C11	H26	1.093078
C11	H25	1.087073
C11	H27	1.093105
C12	H28	1.092742
C12	H30	1.093073
C12	H29	1.087440
C13	C17	1.387286
C13	H31	1.083026
C14	H32	1.083856
C14	C18	1.386383
C15	H34	1.090429
C15	H33	1.086120
C16	H36	1.097212
C16	H35	1.099029
C16	C20	1.510143
C17	C19	1.387815
C17	H37	1.082583
C18	H38	1.082571
C18	C19	1.389043
C19	H39	1.082458
C20	H42	1.091478
C20	H41	1.090489
C20	H40	1.090942

Solvation input


CPCM Dielectric	-0.03011450Eh
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	-1288.45150080	Eh
Nuclear Repulsion	1791.68175584	Eh
Electronic Energy	-3080.13325664	Eh
One Electron Energy	-5321.35110236	Eh
Two Electron Energy	2241.21784572	Eh
Potential Energy	-2572.42442341	Eh
Kinetic Energy	1283.97292261	Eh
Virial Ratio	2.00348806
Dispersion correction	-0.025038476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.72365	9.46554	0.74189
y	-26.92779	24.36189	-2.56591
z	-12.77131	11.38901	-1.38230
μ [Debye]			7.64444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.4515008	Eh
Final Single Point Energy	-1288.47653928
CPCM Dielectric	-0.0301145	Eh
Nuclear Repulsion	1791.68175584	Eh
Dispersion correction	-0.025038476	Eh

Report data

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