napropamide_CONF45_octanol

Title:	napropamide_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379263
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_CONF45_octanol
O	0.238909	-1.134488	0.084956
O	-1.113816	0.395359	-1.576874
N	-2.990600	0.460171	-0.338213
C	-1.160130	-1.110897	0.267031
C	-1.762172	-0.007096	-0.619723
C	-3.547696	1.491139	-1.210072
C	-3.822569	0.041294	0.782065
C	0.997482	-0.140456	0.584483
C	2.391060	-0.251749	0.298716
C	-1.676737	-2.472537	-0.163853
C	3.272362	0.739095	0.801814
C	-4.079760	0.978082	-2.538438
C	-5.092451	-0.679849	0.365217
C	0.525755	0.909854	1.331668
C	2.919478	-1.313322	-0.471514
C	2.758145	1.810555	1.569965
C	1.419257	1.884289	1.821304
C	4.653727	0.631671	0.518503
C	4.262494	-1.386281	-0.728132
C	5.140057	-0.405049	-0.229301
H	-1.383059	-0.955130	1.326473
H	-4.353623	1.974323	-0.656499
H	-2.792291	2.258650	-1.384442
H	-3.253201	-0.596930	1.451464
H	-4.080979	0.930608	1.362617
H	-1.223986	-3.258157	0.441296
H	-1.449638	-2.664495	-1.213062
H	-2.756314	-2.538496	-0.036034
H	-4.860734	0.230213	-2.402201
H	-4.512444	1.808119	-3.099364
H	-3.293999	0.541355	-3.152937
H	-5.643717	-0.984159	1.255749
H	-5.753659	-0.043822	-0.223585
H	-4.874068	-1.575976	-0.216353
H	-0.525199	1.019735	1.563851
H	2.264340	-2.077047	-0.867317
H	3.436399	2.564541	1.949145
H	1.020192	2.703129	2.406009
H	5.323945	1.390098	0.905128
H	4.652078	-2.203703	-1.320931
H	6.199505	-0.473633	-0.440352

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	C8	1.346499
O1	C4	1.411034
O2	C5	1.224122
N3	C7	1.456933
N3	C6	1.460613
N3	C5	1.344106
C4	H21	1.093791
C4	C5	1.538559
C4	C10	1.518752
C6	H23	1.090924
C6	H22	1.090609
C6	C12	1.520157
C7	H25	1.093021
C7	H24	1.086096
C7	C13	1.518687
C8	C9	1.426923
C8	C14	1.372575
C9	C15	1.414007
C9	C11	1.418299
C10	H26	1.090132
C10	H28	1.089117
C10	H27	1.090533
C11	C18	1.414204
C11	C16	1.415098
C12	H31	1.088926
C12	H30	1.091245
C12	H29	1.089857
C13	H32	1.090663
C13	H33	1.090144
C13	H34	1.090394
C14	H35	1.081891
C14	C17	1.409827
C15	C19	1.369258
C15	H36	1.081269
C16	H37	1.082728
C16	C17	1.364269
C17	H38	1.082419
C18	H39	1.083459
C18	C20	1.367668
C19	C20	1.407752
C19	H40	1.082296
C20	H41	1.082440

Solvation input


CPCM Dielectric	-0.03410818Eh
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	-865.77038310	Eh
Nuclear Repulsion	1552.92043797	Eh
Electronic Energy	-2418.69082107	Eh
One Electron Energy	-4259.90262389	Eh
Two Electron Energy	1841.21180282	Eh
Potential Energy	-1727.59049444	Eh
Kinetic Energy	861.82011134	Eh
Virial Ratio	2.00458364
Dispersion correction	-0.019102198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.34842	23.92067	-2.42776
y	-1.93216	1.68517	-0.24699
z	-2.05580	3.61223	1.55644
μ [Debye]			7.35696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.7703831	Eh
Final Single Point Energy	-865.7894853
CPCM Dielectric	-0.03410818	Eh
Nuclear Repulsion	1552.92043797	Eh
Dispersion correction	-0.019102198	Eh

Report data

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