naptalam_CONF12_octanol

Title:	naptalam_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357618
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_CONF12_octanol
O	1.316838	-1.646800	0.856554
O	2.775179	-1.885215	-3.121912
O	0.844964	-1.507691	-2.067882
N	0.055447	0.245708	0.656463
C	-2.363960	0.405315	0.737630
C	-1.151747	-0.155914	1.245534
C	-3.589724	0.049072	1.362210
C	-1.189912	-1.042592	2.293597
C	-2.406893	1.299903	-0.359613
C	-3.591838	-0.876935	2.429745
C	-4.796014	0.621593	0.895905
C	2.262890	0.224980	-0.251433
C	-2.417185	-1.411255	2.874082
C	1.164548	-0.507101	0.463721
C	-3.591294	1.836713	-0.786315
C	2.743633	-0.204392	-1.492383
C	-4.800407	1.503286	-0.147840
C	2.878140	1.288842	0.392872
C	3.839494	0.435354	-2.063206
C	3.965032	1.927897	-0.188401
C	4.446517	1.499960	-1.414527
C	2.014997	-1.263303	-2.236013
H	-0.279175	-1.452765	2.702202
H	-1.505627	1.564596	-0.896860
H	-4.533988	-1.150314	2.888654
H	-5.722836	0.347337	1.385314
H	-2.413988	-2.117912	3.693871
H	-3.597993	2.517861	-1.627165
H	-5.729765	1.937860	-0.492188
H	2.518483	1.615336	1.360747
H	4.213070	0.124300	-3.029246
H	4.434808	2.758087	0.322083
H	5.291558	1.996062	-1.872896
H	2.251347	-2.536778	-3.614274
H	0.074061	1.165055	0.243559

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	1.215082
O2	C22	1.322675
O2	H34	0.970234
O3	C22	1.207050
N4	H35	1.007986
N4	C14	1.354244
N4	C6	1.402007
C5	C9	1.416359
C5	C7	1.421093
C5	C6	1.429127
C6	C8	1.373350
C7	C10	1.413197
C7	C11	1.414339
C8	H23	1.079186
C8	C13	1.406796
C9	C15	1.368592
C9	H24	1.082117
C10	C13	1.364823
C10	H25	1.083042
C11	H26	1.083391
C11	C17	1.366311
C12	C18	1.387611
C12	C16	1.398367
C12	C14	1.501247
C13	H27	1.082325
C15	H28	1.082144
C15	C17	1.407401
C16	C22	1.484988
C16	C19	1.391411
C17	H29	1.082191
C18	H30	1.082928
C18	C20	1.388382
C19	C21	1.386596
C19	H31	1.081456
C20	C21	1.385043
C20	H32	1.081896
C21	H33	1.081810

Solvation input


CPCM Dielectric	-0.04135828Eh
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	-974.31970229	Eh
Nuclear Repulsion	1649.47309162	Eh
Electronic Energy	-2623.79279391	Eh
One Electron Energy	-4601.42603080	Eh
Two Electron Energy	1977.63323689	Eh
Potential Energy	-1944.52391695	Eh
Kinetic Energy	970.20421467	Eh
Virial Ratio	2.00424188
Dispersion correction	-0.015277103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.43458	4.97234	0.53777
y	6.39171	-4.17498	2.21673
z	1.52409	-2.35785	-0.83376
μ [Debye]			6.17307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31970229	Eh
Final Single Point Energy	-974.33497939
CPCM Dielectric	-0.04135828	Eh
Nuclear Repulsion	1649.47309162	Eh
Dispersion correction	-0.015277103	Eh

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