naptalam_CONF34_octanol

Title:	naptalam_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357608
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_CONF34_octanol
O	-1.256537	-1.739979	-0.705711
O	-0.588404	-1.080798	2.130494
O	-2.340839	-1.305590	3.492058
N	-0.143225	0.247031	-0.802829
C	2.286418	0.279910	-0.793501
C	1.068145	-0.181636	-1.371361
C	3.512031	-0.102447	-1.401480
C	1.088283	-1.009270	-2.464336
C	2.330108	1.095691	0.363011
C	3.497122	-0.963323	-2.522337
C	4.728296	0.374787	-0.859816
C	-2.301468	0.188109	0.209241
C	2.311554	-1.412842	-3.030373
C	-1.179708	-0.552002	-0.459946
C	3.524316	1.538298	0.863420
C	-2.635026	-0.027603	1.549734
C	4.737230	1.183072	0.242404
C	-3.072303	1.045254	-0.563073
C	-3.746162	0.612425	2.091321
C	-4.172056	1.688343	-0.011583
C	-4.510638	1.468744	1.313785
C	-1.744728	-0.857993	2.398825
H	-0.185805	1.203539	-0.481401
H	0.163421	-1.338704	-2.916424
H	1.417454	1.363695	0.879289
H	4.437499	-1.260117	-2.970406
H	5.658228	0.085081	-1.334178
H	2.300208	-2.071854	-3.888697
H	3.537491	2.159330	1.749804
H	5.674068	1.542997	0.647400
H	-2.819983	1.207497	-1.603589
H	-4.009378	0.467458	3.130184
H	-4.763600	2.358187	-0.621807
H	-5.366101	1.968568	1.747987
H	-1.709538	-1.807133	4.032763

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	1.215563
O2	C22	1.207778
O3	C22	1.323197
O3	H35	0.970798
N4	C6	1.405134
N4	C14	1.352893
N4	H23	1.009969
C5	C9	1.415955
C5	C7	1.420550
C5	C6	1.425179
C6	C8	1.371123
C7	C10	1.413383
C7	C11	1.414374
C8	C13	1.407004
C8	H24	1.080870
C9	C15	1.368372
C9	H25	1.082269
C10	C13	1.365921
C10	H26	1.083126
C11	H27	1.083385
C11	C17	1.366855
C12	C16	1.398111
C12	C14	1.501306
C12	C18	1.387571
C13	H28	1.082195
C15	H29	1.082373
C15	C17	1.408193
C16	C22	1.484296
C16	C19	1.391968
C17	H30	1.082235
C18	C20	1.388222
C18	H31	1.082895
C19	H32	1.081450
C19	C21	1.386459
C20	C21	1.385446
C20	H33	1.082122
C21	H34	1.081745

Solvation input


CPCM Dielectric	-0.04224668Eh
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	-974.31981121	Eh
Nuclear Repulsion	1657.92747572	Eh
Electronic Energy	-2632.24728693	Eh
One Electron Energy	-4618.50442030	Eh
Two Electron Energy	1986.25713337	Eh
Potential Energy	-1944.52344968	Eh
Kinetic Energy	970.20363847	Eh
Virial Ratio	2.00424259
Dispersion correction	-0.015733490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.83038	-4.40616	-0.57579
y	5.63091	-3.35477	2.27613
z	-1.98032	2.63433	0.65401
μ [Debye]			6.19492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31981121	Eh
Final Single Point Energy	-974.3355447
CPCM Dielectric	-0.04224668	Eh
Nuclear Repulsion	1657.92747572	Eh
Dispersion correction	-0.015733490	Eh

Report data

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