naptalam_CONF6_water

Title:	naptalam_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357588
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_water
O	1.207593	-2.567158	-1.058690
O	1.752765	-0.371404	-2.935034
O	3.972821	-0.170600	-2.799449
N	-0.602112	-1.304303	-0.617271
C	-2.307434	-0.173252	0.707812
C	-1.267720	-0.113815	-0.262549
C	-2.986887	1.028467	1.044455
C	-0.933418	1.078283	-0.850041
C	-2.685512	-1.372439	1.357938
C	-2.596814	2.245965	0.439903
C	-4.033777	0.985036	1.994781
C	1.617953	-0.450256	-0.092574
C	-1.587574	2.267629	-0.480634
C	0.730034	-1.517609	-0.653309
C	-3.700577	-1.379340	2.276976
C	2.673806	0.094255	-0.829097
C	-4.388007	-0.191779	2.595163
C	1.479741	-0.121298	1.250558
C	3.571189	0.959761	-0.209917
C	2.372676	0.749843	1.856320
C	3.418638	1.293348	1.125789
C	2.884004	-0.176335	-2.274809
H	-0.163994	1.109959	-1.609745
H	-2.169755	-2.297701	1.137197
H	-3.112605	3.157655	0.715182
H	-4.551252	1.904707	2.239779
H	-1.291963	3.197689	-0.947369
H	-3.976231	-2.304807	2.765550
H	-5.191887	-0.214479	3.319662
H	0.677324	-0.555960	1.833681
H	4.382918	1.390106	-0.781483
H	2.251202	0.999682	2.901682
H	4.116248	1.975476	1.593083
H	1.925916	-0.559965	-3.871917
H	-1.176265	-2.104709	-0.855168

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	1.222272
O2	C22	1.324255
O2	H34	0.971229
O3	C22	1.208637
N4	C14	1.349597
N4	C6	1.409299
N4	H35	1.013359
C5	C6	1.423425
C5	C9	1.415506
C5	C7	1.420955
C6	C8	1.370402
C7	C11	1.414562
C7	C10	1.414193
C8	C13	1.406743
C8	H23	1.081742
C9	C15	1.369319
C9	H24	1.082054
C10	H25	1.083050
C10	C13	1.366171
C11	H26	1.083328
C11	C17	1.367783
C12	C18	1.389719
C12	C14	1.497353
C12	C16	1.397778
C13	H27	1.081776
C15	C17	1.408582
C15	H28	1.082210
C16	C19	1.392042
C16	C22	1.485761
C17	H29	1.082422
C18	C20	1.386783
C18	H30	1.082976
C19	C21	1.385158
C19	H31	1.082030
C20	C21	1.386762
C20	H32	1.081646
C21	H33	1.081814

Solvation input


CPCM Dielectric	-0.04695255Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-974.31068867	Eh
Nuclear Repulsion	1696.70865509	Eh
Electronic Energy	-2671.01934377	Eh
One Electron Energy	-4694.86368689	Eh
Two Electron Energy	2023.84434312	Eh
Potential Energy	-1944.48904538	Eh
Kinetic Energy	970.17835671	Eh
Virial Ratio	2.00425935
Dispersion correction	-0.017695179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.71891	5.43442	-2.28448
y	5.28109	-3.57202	1.70907
z	7.84652	-6.53218	1.31433
μ [Debye]			7.98434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31068867	Eh
Final Single Point Energy	-974.32838385
CPCM Dielectric	-0.04695255	Eh
Nuclear Repulsion	1696.70865509	Eh
Dispersion correction	-0.017695179	Eh

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