pethoxamid_CONF112_octanol

Title:	pethoxamid_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367107
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_CONF112_octanol
Cl	0.772434	4.027867	1.154496
O	-1.847884	-2.222940	0.038141
O	-1.471305	2.222261	1.832372
N	-0.600931	0.509110	0.634842
C	0.106656	0.042796	-0.508416
C	-1.151959	-0.495953	1.537690
C	-0.344288	0.280757	-1.750132
C	1.339658	-0.708289	-0.182569
C	-2.317834	-1.278808	0.970427
C	-0.764005	1.823861	0.923747
C	-1.648423	0.958175	-2.038428
C	0.429836	-0.068245	-2.984370
C	2.251033	-0.185441	0.736743
C	1.594241	-1.962402	-0.735858
C	0.012618	2.820325	0.075756
C	-2.862277	-2.997787	-0.565823
C	3.403023	-0.883368	1.065793
C	2.747470	-2.660617	-0.407506
C	3.656371	-2.123258	0.493380
C	-3.572226	-2.288748	-1.703292
H	-1.479187	0.002465	2.446643
H	-0.354817	-1.186275	1.825449
H	-2.821979	-1.787973	1.804263
H	-3.049200	-0.588709	0.531374
H	-2.322679	1.014669	-1.186179
H	-1.485536	1.975300	-2.406506
H	-2.168580	0.429595	-2.840524
H	-0.037590	-0.902757	-3.513526
H	0.418930	0.777830	-3.676047
H	1.468147	-0.329909	-2.794739
H	2.064399	0.778791	1.195535
H	0.879757	-2.402340	-1.420175
H	0.804597	2.381369	-0.521274
H	-0.670426	3.353326	-0.585594
H	-3.592147	-3.327795	0.185394
H	-2.373041	-3.897394	-0.946259
H	4.103585	-0.458475	1.773390
H	2.928631	-3.633505	-0.846525
H	4.553619	-2.669864	0.754124
H	-2.873965	-2.009891	-2.494042
H	-4.095837	-1.390180	-1.373532
H	-4.317130	-2.955347	-2.141271

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	1.788619
O2	C16	1.412145
O2	C9	1.407620
O3	C10	1.218440
N4	C6	1.459081
N4	C10	1.355961
N4	C5	1.423084
C5	C7	1.342324
C5	C8	1.480067
C6	H22	1.093062
C6	H21	1.087058
C6	C9	1.514567
C7	C12	1.498137
C7	C11	1.497591
C8	C14	1.394181
C8	C13	1.396105
C9	H24	1.097224
C9	H23	1.099406
C10	C15	1.521569
C11	H26	1.093872
C11	H25	1.088182
C11	H27	1.092391
C12	H30	1.087436
C12	H29	1.092876
C12	H28	1.093116
C13	H31	1.084004
C13	C17	1.386527
C14	C18	1.387536
C14	H32	1.082738
C15	H33	1.084600
C15	H34	1.089965
C16	H35	1.098154
C16	C20	1.516773
C16	H36	1.092418
C17	H37	1.082596
C17	C19	1.388945
C18	H38	1.082621
C18	C19	1.387967
C19	H39	1.082506
C20	H40	1.091153
C20	H41	1.091025
C20	H42	1.091358

Solvation input


CPCM Dielectric	-0.02988253Eh
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	-1288.44914182	Eh
Nuclear Repulsion	1786.98326096	Eh
Electronic Energy	-3075.43240278	Eh
One Electron Energy	-5312.45195823	Eh
Two Electron Energy	2237.01955545	Eh
Potential Energy	-2572.42651705	Eh
Kinetic Energy	1283.97737523	Eh
Virial Ratio	2.00348275
Dispersion correction	-0.024518772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.69781	13.40176	-0.29605
y	-22.24421	20.38046	-1.86375
z	-16.90574	14.82832	-2.07743
μ [Debye]			7.13377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44914182	Eh
Final Single Point Energy	-1288.47366059
CPCM Dielectric	-0.02988253	Eh
Nuclear Repulsion	1786.98326096	Eh
Dispersion correction	-0.024518772	Eh

Report data

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