naptalam_CONF30_gas

Title:	naptalam_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357627
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_CONF30_gas
O	-1.732312	-1.369782	-1.638750
O	-0.716030	0.094464	3.148792
O	-0.881171	-1.593274	1.694116
N	-0.252788	0.095535	-0.692092
C	2.165070	0.106280	-0.608548
C	0.963141	-0.252405	-1.293847
C	3.409757	-0.167148	-1.234983
C	1.026481	-0.893834	-2.506235
C	2.183014	0.710194	0.671916
C	3.436536	-0.819420	-2.486739
C	4.607194	0.205597	-0.584130
C	-2.518106	0.089871	0.059358
C	2.270600	-1.183352	-3.092815
C	-1.471386	-0.504126	-0.839487
C	3.360176	1.054625	1.277808
C	-2.371639	0.195552	1.444874
C	4.589031	0.808961	0.640860
C	-3.658961	0.601494	-0.545379
C	-3.335992	0.863152	2.193015
C	-4.626683	1.244721	0.208514
C	-4.460500	1.385107	1.578174
C	-1.234590	-0.411901	2.189872
H	-0.229530	0.900182	-0.088900
H	0.122619	-1.174835	-3.021208
H	1.267874	0.896920	1.218148
H	4.391628	-1.029781	-2.951222
H	5.549088	-0.001735	-1.077213
H	2.288623	-1.691011	-4.047915
H	3.342268	1.510461	2.258641
H	5.514172	1.089497	1.126332
H	-3.777964	0.505271	-1.616378
H	-3.208165	0.953605	3.263334
H	-5.508297	1.642931	-0.275609
H	-5.210225	1.893742	2.168930
H	-0.109617	-1.921923	2.175613

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	1.206758
O2	C22	1.202014
O3	H35	0.967029
O3	C22	1.329030
N4	C14	1.366126
N4	H23	1.005902
N4	C6	1.400591
C5	C9	1.415847
C5	C7	1.420010
C5	C6	1.429309
C6	C8	1.373072
C7	C10	1.411761
C7	C11	1.412942
C8	H24	1.077555
C8	C13	1.405606
C9	H25	1.081997
C9	C15	1.368009
C10	H26	1.082680
C10	C13	1.363518
C11	H27	1.083181
C11	C17	1.365642
C12	C16	1.397239
C12	C14	1.502124
C12	C18	1.388890
C13	H28	1.081785
C15	H29	1.081730
C15	C17	1.405752
C16	C22	1.488926
C16	C19	1.391180
C17	H30	1.081790
C18	H31	1.081878
C18	C20	1.385129
C19	C21	1.383830
C19	H32	1.081714
C20	C21	1.386829
C20	H33	1.081753
C21	H34	1.081568

Total SCF energy

	Value	Units
Total Energy	-974.28843442	Eh
Nuclear Repulsion	1680.53782816	Eh
Electronic Energy	-2654.82626258	Eh
One Electron Energy	-4661.80805616	Eh
Two Electron Energy	2006.98179359	Eh
Potential Energy	-1944.55001623	Eh
Kinetic Energy	970.26158181	Eh
Virial Ratio	2.00415028
Dispersion correction	-0.016837460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.12027	-4.11708	0.00319
y	3.50056	-2.79361	0.70695
z	-1.00269	1.25559	0.25290
μ [Debye]			1.90846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.28843442	Eh
Final Single Point Energy	-974.30527188
Nuclear Repulsion	1680.53782816	Eh
Dispersion correction	-0.016837460	Eh

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