naptalam_CONF2_octanol

Title:	naptalam_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357614
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_CONF2_octanol
O	1.927696	-2.828870	0.581404
O	0.250795	-1.137461	-1.903582
O	-0.124841	1.049954	-2.164417
N	0.165662	-1.524148	1.062150
C	-1.869276	-0.285515	0.537587
C	-0.564985	-0.321623	1.108791
C	-2.585866	0.940432	0.567515
C	-0.034395	0.797957	1.695443
C	-2.473768	-1.408974	-0.075046
C	-1.989059	2.085643	1.140937
C	-3.883186	0.994793	0.006799
C	2.185733	-0.533751	0.086010
C	-0.740774	2.013017	1.690846
C	1.410899	-1.724826	0.568861
C	-3.729871	-1.321882	-0.611649
C	1.772907	0.340007	-0.924682
C	-4.445825	-0.109610	-0.568663
C	3.388799	-0.293228	0.739414
C	2.545178	1.455340	-1.230232
C	4.158657	0.815601	0.421684
C	3.733788	1.695361	-0.560908
C	0.530288	0.142582	-1.714605
H	0.940417	0.753450	2.162641
H	-1.947124	-2.352853	-0.125680
H	-2.538234	3.019168	1.142605
H	-4.424447	1.932678	0.038584
H	-0.289741	2.886267	2.143214
H	-4.176408	-2.191524	-1.076301
H	-5.438623	-0.056409	-0.996127
H	3.715831	-0.962183	1.525173
H	2.222198	2.134364	-2.008146
H	5.088523	0.990580	0.946666
H	4.327042	2.564794	-0.810856
H	-0.584168	-1.235118	-2.389469
H	-0.318183	-2.371729	1.332545

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	1.219077
O2	C22	1.323759
O2	H34	0.970972
O3	C22	1.206171
N4	C14	1.354334
N4	C6	1.407866
N4	H35	1.012726
C5	C9	1.415235
C5	C6	1.424343
C5	C7	1.420332
C6	C8	1.370819
C7	C10	1.412975
C7	C11	1.414354
C8	H23	1.081903
C8	C13	1.405476
C9	H24	1.082047
C9	C15	1.368694
C10	C13	1.365976
C10	H25	1.083081
C11	C17	1.366538
C11	H26	1.083329
C12	C16	1.398348
C12	C14	1.500724
C12	C18	1.390020
C13	H27	1.081958
C15	C17	1.408560
C15	H28	1.082393
C16	C19	1.390587
C16	C22	1.485617
C17	H29	1.082222
C18	H30	1.082528
C18	C20	1.386772
C19	C21	1.385063
C19	H31	1.081915
C20	H32	1.082070
C20	C21	1.385633
C21	H33	1.081822

Solvation input


CPCM Dielectric	-0.03895451Eh
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	-974.31501963	Eh
Nuclear Repulsion	1764.54555571	Eh
Electronic Energy	-2738.86057534	Eh
One Electron Energy	-4830.78806919	Eh
Two Electron Energy	2091.92749385	Eh
Potential Energy	-1944.53085408	Eh
Kinetic Energy	970.21583445	Eh
Virial Ratio	2.00422502
Dispersion correction	-0.020195915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.20561	2.52666	-0.67895
y	4.71963	-3.73617	0.98347
z	1.90908	-1.41033	0.49875
μ [Debye]			3.29154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31501963	Eh
Final Single Point Energy	-974.33521555
CPCM Dielectric	-0.03895451	Eh
Nuclear Repulsion	1764.54555571	Eh
Dispersion correction	-0.020195915	Eh

Report data

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