naptalam_CONF39_gas

Title:	naptalam_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357622
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_CONF39_gas
O	-1.321471	1.491322	-1.100905
O	-2.608748	2.250545	2.937281
O	-0.775337	1.588929	1.851079
N	-0.065086	-0.349647	-0.601734
C	2.355578	-0.483705	-0.680092
C	1.130008	-0.062319	-1.275268
C	3.562943	-0.288394	-1.400644
C	1.136734	0.577755	-2.488946
C	2.428709	-1.080801	0.600812
C	3.531992	0.366133	-2.650973
C	4.779242	-0.739988	-0.840657
C	-2.279901	-0.178666	0.282642
C	2.346593	0.801611	-3.167672
C	-1.175593	0.439500	-0.531367
C	3.622621	-1.503068	1.117038
C	-2.745340	0.379009	1.475370
C	4.812639	-1.342707	0.384443
C	-2.939698	-1.274364	-0.259874
C	-3.876224	-0.151033	2.086154
C	-4.056090	-1.808670	0.365220
C	-4.528947	-1.241970	1.537603
C	-2.068837	1.513031	2.159973
H	-0.070802	-1.170863	-0.020359
H	0.211874	0.904694	-2.937738
H	1.540768	-1.180720	1.211678
H	4.459242	0.521995	-3.187653
H	5.693578	-0.594252	-1.402706
H	2.322802	1.311762	-4.121250
H	3.653458	-1.951693	2.101032
H	5.751223	-1.684438	0.799765
H	-2.593016	-1.699601	-1.193609
H	-4.236463	0.295263	3.003044
H	-4.561271	-2.659722	-0.071909
H	-5.404603	-1.647920	2.025568
H	-0.397726	2.375252	2.267110

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	1.204983
O2	C22	1.199849
O3	C22	1.332035
O3	H35	0.966424
N4	C6	1.401590
N4	H23	1.006193
N4	C14	1.364159
C5	C7	1.419532
C5	C6	1.426121
C5	C9	1.415128
C6	C8	1.372135
C7	C10	1.411625
C7	C11	1.413119
C8	C13	1.405183
C8	H24	1.078735
C9	C15	1.367562
C9	H25	1.082396
C10	C13	1.364474
C10	H26	1.082641
C11	C17	1.365744
C11	H27	1.083120
C12	C18	1.389320
C12	C14	1.504738
C12	C16	1.396508
C13	H28	1.081726
C15	H29	1.081878
C15	C17	1.406611
C16	C19	1.390288
C16	C22	1.487395
C17	H30	1.081764
C18	H31	1.082994
C18	C20	1.386563
C19	H32	1.081499
C19	C21	1.384593
C20	C21	1.385361
C20	H33	1.081933
C21	H34	1.081517

Total SCF energy

	Value	Units
Total Energy	-974.28875370	Eh
Nuclear Repulsion	1652.79813528	Eh
Electronic Energy	-2627.08688898	Eh
One Electron Energy	-4606.49036086	Eh
Two Electron Energy	1979.40347187	Eh
Potential Energy	-1944.55575309	Eh
Kinetic Energy	970.26699939	Eh
Virial Ratio	2.00414500
Dispersion correction	-0.015572364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.79069	-5.19875	0.59193
y	-6.66537	5.10114	-1.56423
z	-1.78316	1.89226	0.10910
μ [Debye]			4.26016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.2887537	Eh
Final Single Point Energy	-974.30432607
Nuclear Repulsion	1652.79813528	Eh
Dispersion correction	-0.015572364	Eh

Report data

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