napropamide_CONF23_octanol

Title:	napropamide_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379270
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
napropamide_CONF23_octanol
O	-0.254310	-0.526748	0.566265
O	-3.179546	-1.697795	0.190728
N	-2.671066	0.108484	-1.049723
C	-1.533917	-0.225918	1.116094
C	-2.534548	-0.668161	0.037527
C	-3.629971	-0.286676	-2.075302
C	-1.946231	1.347597	-1.300281
C	0.845466	0.135965	0.978491
C	2.039360	-0.199460	0.271848
C	-1.757685	-0.959209	2.420890
C	3.250463	0.443230	0.636849
C	-3.053567	-1.263739	-3.085105
C	-2.729228	2.585187	-0.898722
C	0.873085	1.076262	1.977467
C	2.051477	-1.141409	-0.782859
C	3.250849	1.402659	1.677358
C	2.087006	1.706619	2.320757
C	4.434942	0.112504	-0.061035
C	3.215755	-1.433576	-1.441866
C	4.420786	-0.804502	-1.075659
H	-1.634995	0.852340	1.279827
H	-4.516089	-0.708499	-1.602019
H	-3.955891	0.620784	-2.585201
H	-0.979877	1.338899	-0.803613
H	-1.719829	1.379777	-2.367894
H	-1.041003	-0.635348	3.174869
H	-1.658700	-2.036758	2.299388
H	-2.753688	-0.747590	2.809200
H	-3.798732	-1.494686	-3.847590
H	-2.181187	-0.846612	-3.590573
H	-2.758556	-2.201174	-2.613951
H	-2.167850	3.483182	-1.159415
H	-3.692105	2.637735	-1.408715
H	-2.914885	2.605389	0.176129
H	-0.017558	1.349721	2.526016
H	1.136704	-1.635682	-1.079869
H	4.179575	1.887233	1.951661
H	2.079971	2.440677	3.116276
H	5.359429	0.600984	0.222910
H	3.210481	-2.153001	-2.250493
H	5.335286	-1.046538	-1.601753

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C4	1.424853
O1	C8	1.348564
O2	C5	1.224598
N3	C6	1.458582
N3	C7	1.457246
N3	C5	1.343104
C4	H21	1.095292
C4	C5	1.536277
C4	C10	1.513367
C6	H23	1.090736
C6	C12	1.518748
C6	H22	1.089558
C7	H25	1.091829
C7	C13	1.518540
C7	H24	1.086552
C8	C14	1.372179
C8	C9	1.427318
C9	C15	1.414150
C9	C11	1.418819
C10	H27	1.088886
C10	H28	1.089766
C10	H26	1.089497
C11	C16	1.415331
C11	C18	1.414006
C12	H30	1.091119
C12	H31	1.089863
C12	H29	1.090867
C13	H32	1.090643
C13	H34	1.090954
C13	H33	1.090865
C14	H35	1.081171
C14	C17	1.410249
C15	C19	1.369378
C15	H36	1.081356
C16	H37	1.082860
C16	C17	1.364142
C17	H38	1.082470
C18	C20	1.367685
C18	H39	1.083473
C19	C20	1.407814
C19	H40	1.082348
C20	H41	1.082435

Solvation input


CPCM Dielectric	-0.02746940Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-865.76898252	Eh
Nuclear Repulsion	1561.34976498	Eh
Electronic Energy	-2427.11874749	Eh
One Electron Energy	-4275.90581407	Eh
Two Electron Energy	1848.78706657	Eh
Potential Energy	-1727.58428445	Eh
Kinetic Energy	861.81530193	Eh
Virial Ratio	2.00458762
Dispersion correction	-0.019024224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.99038	14.20161	0.21123
y	5.77117	-3.64925	2.12193
z	-6.79282	6.25229	-0.54053
μ [Debye]			5.59159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.76898252	Eh
Final Single Point Energy	-865.78800674
CPCM Dielectric	-0.0274694	Eh
Nuclear Repulsion	1561.34976498	Eh
Dispersion correction	-0.019024224	Eh

Report data

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