naptalam_CONF34_gas

Title:	naptalam_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357625
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_gas
O	-1.271742	-1.707874	-0.760774
O	-0.482796	-0.769830	2.168725
O	-2.171379	-0.977761	3.608951
N	-0.126551	0.265554	-0.762386
C	2.308044	0.235210	-0.757126
C	1.076359	-0.152100	-1.355826
C	3.518332	-0.091332	-1.422695
C	1.070261	-0.891578	-2.509397
C	2.380390	0.919145	0.479009
C	3.475194	-0.846696	-2.614588
C	4.745599	0.327897	-0.861414
C	-2.324015	0.186719	0.193904
C	2.278178	-1.253118	-3.129707
C	-1.180255	-0.544675	-0.461883
C	3.585049	1.303613	0.999090
C	-2.612858	0.078135	1.555549
C	4.781921	1.018422	0.316229
C	-3.184832	0.897053	-0.630979
C	-3.765280	0.668641	2.065985
C	-4.324125	1.494541	-0.114254
C	-4.616777	1.377146	1.235014
C	-1.639237	-0.598768	2.447034
H	-0.135798	1.183145	-0.348813
H	0.132871	-1.188573	-2.955934
H	1.480489	1.100952	1.051055
H	4.403799	-1.105533	-3.107761
H	5.664363	0.083446	-1.380404
H	2.246802	-1.843051	-4.035927
H	3.619825	1.816059	1.951255
H	5.728766	1.331828	0.735410
H	-2.969812	0.972599	-1.689393
H	-3.994699	0.586172	3.119221
H	-4.986129	2.045695	-0.768777
H	-5.506965	1.837127	1.641946
H	-1.476337	-1.391228	4.137515

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	1.204466
O2	C22	1.201696
O3	C22	1.332990
O3	H35	0.966136
N4	C6	1.404848
N4	C14	1.362742
N4	H23	1.006529
C5	C9	1.414578
C5	C6	1.423200
C5	C7	1.419299
C6	C8	1.370252
C7	C10	1.411752
C7	C11	1.413143
C8	C13	1.405190
C8	H24	1.079954
C9	C15	1.367298
C9	H25	1.081717
C10	C13	1.365054
C10	H26	1.082831
C11	H27	1.083159
C11	C17	1.365645
C12	C16	1.396173
C12	C14	1.507707
C12	C18	1.387808
C13	H28	1.081776
C15	H29	1.081863
C15	C17	1.407173
C16	C22	1.483537
C16	C19	1.391876
C17	H30	1.081874
C18	C20	1.386357
C18	H31	1.082673
C19	H32	1.081083
C19	C21	1.384752
C20	C21	1.385623
C20	H33	1.081860
C21	H34	1.081485

Total SCF energy

	Value	Units
Total Energy	-974.28813313	Eh
Nuclear Repulsion	1659.35634764	Eh
Electronic Energy	-2633.64448078	Eh
One Electron Energy	-4620.21290936	Eh
Two Electron Energy	1986.56842858	Eh
Potential Energy	-1944.55691736	Eh
Kinetic Energy	970.26878422	Eh
Virial Ratio	2.00414251
Dispersion correction	-0.015984154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.61161	-4.10021	-0.48860
y	4.89657	-3.56299	1.33358
z	-2.02843	2.60131	0.57288
μ [Debye]			3.89265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.28813313	Eh
Final Single Point Energy	-974.30411729
Nuclear Repulsion	1659.35634764	Eh
Dispersion correction	-0.015984154	Eh

Report data

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