pethoxamid_CONF6_octanol

Title:	pethoxamid_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367052
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_CONF6_octanol
Cl	-1.087349	3.638637	-0.182129
O	-2.856767	-1.231400	-0.288446
O	-1.683783	1.242407	1.558191
N	-0.204190	-0.036827	0.421168
C	0.826013	-0.180522	-0.554760
C	-0.745312	-1.279027	0.965039
C	0.615347	0.143513	-1.840735
C	2.092597	-0.728810	-0.015437
C	-1.706946	-1.977305	0.018317
C	-0.709579	1.148772	0.830777
C	-0.700228	0.631079	-2.362757
C	1.694292	0.124284	-2.879537
C	2.734755	-1.807552	-0.623070
C	2.646570	-0.197309	1.150457
C	0.046964	2.406970	0.438889
C	-3.873485	-1.279185	0.691645
C	3.914105	-2.319216	-0.100827
C	3.826840	-0.705571	1.671155
C	4.467590	-1.767022	1.045520
C	-5.019499	-0.407427	0.239104
H	-1.207042	-1.076858	1.930002
H	0.088584	-1.959038	1.154950
H	-1.200713	-2.182623	-0.929143
H	-1.966749	-2.951380	0.455255
H	-1.543451	0.448427	-1.702678
H	-0.658208	1.704493	-2.566537
H	-0.915150	0.149193	-3.319499
H	1.543367	-0.698421	-3.582846
H	1.648281	1.043011	-3.469453
H	2.699386	0.039343	-2.473429
H	2.300797	-2.264143	-1.503953
H	2.158949	0.627175	1.656874
H	0.501731	2.810526	1.344307
H	0.827050	2.268252	-0.300929
H	-3.510428	-0.934326	1.666395
H	-4.215068	-2.314041	0.829359
H	4.394698	-3.159351	-0.585850
H	4.246535	-0.271768	2.569849
H	5.386600	-2.166665	1.454963
H	-5.824651	-0.443518	0.974110
H	-5.425863	-0.742137	-0.716934
H	-4.708358	0.633737	0.136865

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	1.785870
O2	C16	1.413003
O2	C9	1.404481
O3	C10	1.219415
N4	C10	1.352347
N4	C6	1.460024
N4	C5	1.426325
C5	C7	1.342800
C5	C8	1.481798
C6	H21	1.088678
C6	C9	1.519413
C6	H22	1.092641
C7	C12	1.497866
C7	C11	1.496985
C8	C13	1.394729
C8	C14	1.395954
C9	H24	1.098742
C9	H23	1.093667
C10	C15	1.519538
C11	H27	1.092594
C11	H26	1.093394
C11	H25	1.086320
C12	H30	1.087360
C12	H29	1.092784
C12	H28	1.092825
C13	C17	1.387589
C13	H31	1.082936
C14	H32	1.083516
C14	C18	1.386540
C15	H33	1.090620
C15	H34	1.084024
C16	H35	1.095845
C16	H36	1.098440
C16	C20	1.509339
C17	H37	1.082610
C17	C19	1.387579
C18	H38	1.082580
C18	C19	1.388761
C19	H39	1.082561
C20	H40	1.090782
C20	H42	1.091460
C20	H41	1.091408

Solvation input


CPCM Dielectric	-0.02978445Eh
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	-1288.45200683	Eh
Nuclear Repulsion	1774.68798924	Eh
Electronic Energy	-3063.13999607	Eh
One Electron Energy	-5288.11025827	Eh
Two Electron Energy	2224.97026220	Eh
Potential Energy	-2572.42733021	Eh
Kinetic Energy	1283.97532339	Eh
Virial Ratio	2.00348658
Dispersion correction	-0.023738288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.78369	5.85470	2.07101
y	-16.83930	15.08928	-1.75002
z	-6.07179	5.51469	-0.55710
μ [Debye]			7.03579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45200683	Eh
Final Single Point Energy	-1288.47574511
CPCM Dielectric	-0.02978445	Eh
Nuclear Repulsion	1774.68798924	Eh
Dispersion correction	-0.023738288	Eh

Report data

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