naptalam_CONF6_octanol

Title:	naptalam_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357602
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H13NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
naptalam_CONF6_octanol
O	1.206795	-2.570973	-0.990807
O	1.711171	-0.405143	-2.915845
O	3.932011	-0.197625	-2.845253
N	-0.583105	-1.281242	-0.560926
C	-2.324195	-0.166577	0.722846
C	-1.255121	-0.093228	-0.215322
C	-3.022489	1.026651	1.049331
C	-0.913652	1.106019	-0.784092
C	-2.719215	-1.375567	1.343391
C	-2.622047	2.251571	0.468082
C	-4.101915	0.965160	1.960988
C	1.656628	-0.443252	-0.071249
C	-1.587806	2.287025	-0.423312
C	0.748804	-1.510503	-0.602504
C	-3.769222	-1.401096	2.220831
C	2.688944	0.095239	-0.844377
C	-4.473703	-0.221470	2.529454
C	1.564436	-0.107345	1.274119
C	3.604178	0.966131	-0.261057
C	2.477766	0.765847	1.845401
C	3.496017	1.308082	1.076416
C	2.860165	-0.194616	-2.292086
H	-0.127281	1.149468	-1.525481
H	-2.187456	-2.294407	1.133561
H	-3.151930	3.158101	0.734104
H	-4.633241	1.878370	2.201080
H	-1.288829	3.223081	-0.876201
H	-4.059714	-2.335170	2.684080
H	-5.304903	-0.257808	3.221793
H	0.783109	-0.539723	1.886743
H	4.396532	1.392676	-0.861953
H	2.394518	1.018241	2.894288
H	4.207518	1.994393	1.515925
H	1.864273	-0.622865	-3.849491
H	-1.156086	-2.076721	-0.815854

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	C14	1.218660
O2	C22	1.324230
O2	H34	0.970844
O3	C22	1.206174
N4	C14	1.352136
N4	C6	1.407986
N4	H35	1.012957
C5	C6	1.424240
C5	C9	1.415194
C5	C7	1.420563
C6	C8	1.370509
C7	C11	1.414235
C7	C10	1.413730
C8	C13	1.406919
C8	H23	1.081631
C9	C15	1.368601
C9	H24	1.082157
C10	H25	1.083208
C10	C13	1.365831
C11	H26	1.083469
C11	C17	1.367286
C12	C18	1.389729
C12	C14	1.498466
C12	C16	1.397632
C13	H27	1.081987
C15	C17	1.408211
C15	H28	1.082349
C16	C19	1.391535
C16	C22	1.486336
C17	H29	1.082380
C18	C20	1.386722
C18	H30	1.082927
C19	C21	1.384725
C19	H31	1.082054
C20	C21	1.386431
C20	H32	1.082034
C21	H33	1.081862

Solvation input


CPCM Dielectric	-0.03828447Eh
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	-974.31666884	Eh
Nuclear Repulsion	1693.33954377	Eh
Electronic Energy	-2667.65621262	Eh
One Electron Energy	-4688.05037959	Eh
Two Electron Energy	2020.39416697	Eh
Potential Energy	-1944.51372419	Eh
Kinetic Energy	970.19705534	Eh
Virial Ratio	2.00424616
Dispersion correction	-0.017552068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.68402	5.58360	-2.10042
y	5.27509	-3.68392	1.59117
z	7.69907	-6.50696	1.19212
μ [Debye]			7.35134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31666884	Eh
Final Single Point Energy	-974.33422091
CPCM Dielectric	-0.03828447	Eh
Nuclear Repulsion	1693.33954377	Eh
Dispersion correction	-0.017552068	Eh

Report data

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