pethoxamid_CONF163_octanol

Title:	pethoxamid_CONF163_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367099
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_CONF163_octanol
Cl	-0.057430	3.472633	1.674925
O	-1.343413	-2.182047	0.517063
O	-2.291880	2.025505	0.313589
N	-0.877209	0.597713	-0.707759
C	0.405208	0.286703	-1.256601
C	-1.959652	-0.366442	-0.910498
C	0.788270	0.811882	-2.429773
C	1.209828	-0.662869	-0.452607
C	-2.326146	-1.200855	0.300549
C	-1.174464	1.768889	-0.103898
C	-0.085092	1.716472	-3.242384
C	2.143888	0.586579	-3.025948
C	1.700049	-1.840508	-1.013470
C	1.444897	-0.422958	0.901596
C	-0.061775	2.795561	0.020476
C	-1.628686	-3.073412	1.572821
C	2.419129	-2.747685	-0.247845
C	2.172391	-1.322043	1.665358
C	2.660121	-2.490586	1.094195
C	-1.496349	-2.465086	2.956585
H	-1.670383	-1.020495	-1.733629
H	-2.850436	0.172400	-1.236738
H	-2.460732	-0.554578	1.174712
H	-3.300292	-1.670125	0.100033
H	-1.129197	1.720930	-2.936497
H	0.283681	2.744991	-3.199443
H	-0.046301	1.423807	-4.294219
H	2.077627	-0.058789	-3.905258
H	2.556452	1.537132	-3.372544
H	2.858592	0.142726	-2.336875
H	1.499337	-2.061424	-2.054635
H	1.057781	0.470930	1.375826
H	0.934134	2.413217	-0.177909
H	-0.261156	3.615450	-0.670512
H	-0.916899	-3.895550	1.468024
H	-2.632780	-3.503381	1.450558
H	2.783399	-3.661443	-0.699957
H	2.352559	-1.113136	2.712305
H	3.218550	-3.198155	1.693665
H	-1.653874	-3.239872	3.708743
H	-2.229098	-1.679223	3.143921
H	-0.500041	-2.048163	3.113219

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	1.787637
O2	C16	1.410864
O2	C9	1.405482
O3	C10	1.220150
N4	C6	1.463687
N4	C10	1.350800
N4	C5	1.429177
C5	C7	1.341224
C5	C8	1.481724
C6	H21	1.090416
C6	H22	1.090999
C6	C9	1.515651
C7	C12	1.497961
C7	C11	1.497124
C8	C14	1.395235
C8	C13	1.393455
C9	H24	1.099719
C9	H23	1.095422
C10	C15	1.519079
C11	H25	1.087999
C11	H26	1.093476
C11	H27	1.092481
C12	H28	1.092738
C12	H29	1.092652
C12	H30	1.087487
C13	C17	1.387886
C13	H31	1.083104
C14	C18	1.385978
C14	H32	1.083415
C15	H34	1.090612
C15	H33	1.085071
C16	C20	1.517358
C16	H35	1.092490
C16	H36	1.099103
C17	H37	1.082613
C17	C19	1.387533
C18	C19	1.389101
C18	H38	1.082682
C19	H39	1.082525
C20	H42	1.091324
C20	H41	1.090686
C20	H40	1.091260

Solvation input


CPCM Dielectric	-0.03022926Eh
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	-1288.44857166	Eh
Nuclear Repulsion	1799.62712895	Eh
Electronic Energy	-3088.07570061	Eh
One Electron Energy	-5338.34292023	Eh
Two Electron Energy	2250.26721963	Eh
Potential Energy	-2572.41875254	Eh
Kinetic Energy	1283.97018088	Eh
Virial Ratio	2.00348792
Dispersion correction	-0.024659117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14566	1.19363	1.04797
y	-18.06173	16.83238	-1.22935
z	-8.89123	7.14773	-1.74350
μ [Debye]			6.04144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44857166	Eh
Final Single Point Energy	-1288.47323078
CPCM Dielectric	-0.03022926	Eh
Nuclear Repulsion	1799.62712895	Eh
Dispersion correction	-0.024659117	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License