naptalam_CONF37_octanol

Title:	naptalam_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357606
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_CONF37_octanol
O	-1.183065	1.611689	-0.740448
O	-3.168093	2.557323	2.355643
O	-1.096509	1.745358	2.154871
N	0.003202	-0.329997	-0.583576
C	2.416188	-0.536899	-0.715910
C	1.203874	0.033930	-1.210633
C	3.632531	-0.224605	-1.380707
C	1.232115	0.889329	-2.284386
C	2.466663	-1.401213	0.404998
C	3.625738	0.670307	-2.474345
C	4.837729	-0.809683	-0.927343
C	-2.196832	-0.229610	0.350266
C	2.451297	1.216474	-2.905069
C	-1.080247	0.456387	-0.373561
C	3.649460	-1.952119	0.817532
C	-2.864476	0.405218	1.402319
C	4.848788	-1.662324	0.140487
C	-2.661603	-1.455859	-0.110504
C	-3.988437	-0.188390	1.962836
C	-3.772317	-2.052785	0.469026
C	-4.437821	-1.417608	1.504253
C	-2.408952	1.691369	1.997962
H	-0.028750	-1.250006	-0.170838
H	0.318928	1.303574	-2.683893
H	1.572325	-1.631381	0.968981
H	4.561120	0.910892	-2.964465
H	5.757918	-0.569947	-1.446540
H	2.442053	1.899419	-3.744590
H	3.662399	-2.611218	1.675838
H	5.776706	-2.107772	0.474604
H	-2.171213	-1.943920	-0.943785
H	-4.503588	0.299985	2.779713
H	-4.121335	-3.007847	0.099505
H	-5.307618	-1.874690	1.956748
H	-0.834009	2.608289	2.514871

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	1.216512
O2	C22	1.205864
O3	H35	0.971162
O3	C22	1.322891
N4	C6	1.402589
N4	H23	1.008856
N4	C14	1.355127
C5	C7	1.420906
C5	C6	1.428391
C5	C9	1.416341
C6	C8	1.373117
C7	C10	1.413138
C7	C11	1.414340
C8	C13	1.406654
C8	H24	1.079405
C9	C15	1.368463
C9	H25	1.082079
C10	C13	1.364966
C10	H26	1.083069
C11	C17	1.366521
C11	H27	1.083414
C12	C18	1.389967
C12	C16	1.398417
C12	C14	1.497090
C13	H28	1.082264
C15	H29	1.082251
C15	C17	1.407394
C16	C19	1.389186
C16	C22	1.488784
C17	H30	1.082169
C18	H31	1.083071
C18	C20	1.387754
C19	H32	1.082210
C19	C21	1.386803
C20	C21	1.384933
C20	H33	1.081898
C21	H34	1.081768

Solvation input


CPCM Dielectric	-0.04000921Eh
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	-974.31960445	Eh
Nuclear Repulsion	1645.17000491	Eh
Electronic Energy	-2619.48960936	Eh
One Electron Energy	-4591.99511947	Eh
Two Electron Energy	1972.50551011	Eh
Potential Energy	-1944.51687457	Eh
Kinetic Energy	970.19727013	Eh
Virial Ratio	2.00424897
Dispersion correction	-0.015171084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.45296	-5.39628	1.05668
y	-7.52518	4.79411	-2.73107
z	-1.78592	2.05225	0.26634
μ [Debye]			7.47403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31960445	Eh
Final Single Point Energy	-974.33477553
CPCM Dielectric	-0.04000921	Eh
Nuclear Repulsion	1645.17000491	Eh
Dispersion correction	-0.015171084	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License