pethoxamid_CONF357_octanol

Title:	pethoxamid_CONF357_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367084
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_CONF357_octanol
Cl	0.686710	3.763868	1.269244
O	-3.030164	-1.140198	0.292681
O	-1.598986	1.864063	1.814137
N	-0.519888	0.311599	0.566351
C	0.272022	-0.047630	-0.561081
C	-0.961288	-0.791017	1.417355
C	-0.146467	0.176703	-1.817484
C	1.550069	-0.705139	-0.203264
C	-1.852197	-1.783263	0.706668
C	-0.840583	1.584653	0.901637
C	-1.476009	0.777766	-2.152080
C	0.707166	-0.079863	-3.022362
C	2.385523	-0.129244	0.755299
C	1.919338	-1.927238	-0.763402
C	-0.186164	2.708258	0.114072
C	-3.990807	-1.996970	-0.288540
C	3.572329	-0.745639	1.120216
C	3.106423	-2.545432	-0.397094
C	3.937859	-1.956045	0.544751
C	-3.590743	-2.561030	-1.639053
H	-1.470807	-0.380674	2.285210
H	-0.084127	-1.328924	1.784649
H	-1.313334	-2.234113	-0.135754
H	-2.073041	-2.597715	1.411183
H	-1.919647	0.243993	-2.995613
H	-2.192675	0.763274	-1.335629
H	-1.355791	1.813803	-2.481462
H	0.322840	-0.926715	-3.596127
H	0.668575	0.785115	-3.689063
H	1.751463	-0.275685	-2.791496
H	2.110599	0.812542	1.216098
H	1.265826	-2.407564	-1.481138
H	0.532631	2.393258	-0.632140
H	-0.955633	3.311201	-0.363430
H	-4.895728	-1.396365	-0.398514
H	-4.233714	-2.818483	0.399077
H	4.212525	-0.280704	1.859006
H	3.374865	-3.495662	-0.840888
H	4.861511	-2.439946	0.835109
H	-3.335472	-1.767572	-2.343325
H	-4.429294	-3.118905	-2.058300
H	-2.746503	-3.248322	-1.577498

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	1.791827
O2	C16	1.412342
O2	C9	1.404466
O3	C10	1.218976
N4	C6	1.461097
N4	C10	1.354964
N4	C5	1.423822
C5	C7	1.343133
C5	C8	1.481133
C6	H21	1.086813
C6	C9	1.511075
C6	H22	1.092548
C7	C12	1.498748
C7	C11	1.496968
C8	C14	1.394145
C8	C13	1.395880
C9	H23	1.096957
C9	H24	1.099293
C10	C15	1.520201
C11	H27	1.093763
C11	H26	1.086468
C11	H25	1.092372
C12	H30	1.087291
C12	H29	1.092779
C12	H28	1.092736
C13	H31	1.083919
C13	C17	1.386224
C14	C18	1.387630
C14	H32	1.083022
C15	H33	1.082924
C15	H34	1.087948
C16	H36	1.098501
C16	C20	1.517267
C16	H35	1.091651
C17	H37	1.082509
C17	C19	1.389192
C18	H38	1.082567
C18	C19	1.387708
C19	H39	1.082405
C20	H40	1.091209
C20	H42	1.090367
C20	H41	1.090945

Solvation input


CPCM Dielectric	-0.03111924Eh
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	-1288.44941167	Eh
Nuclear Repulsion	1779.76697178	Eh
Electronic Energy	-3068.21638345	Eh
One Electron Energy	-5297.91693342	Eh
Two Electron Energy	2229.70054997	Eh
Potential Energy	-2572.43429178	Eh
Kinetic Energy	1283.98488011	Eh
Virial Ratio	2.00347709
Dispersion correction	-0.024060318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.11157	11.74581	0.63424
y	-23.15589	20.79086	-2.36503
z	-17.95151	15.56914	-2.38237
μ [Debye]			8.68362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44941167	Eh
Final Single Point Energy	-1288.47347199
CPCM Dielectric	-0.03111924	Eh
Nuclear Repulsion	1779.76697178	Eh
Dispersion correction	-0.024060318	Eh

Report data

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