naptalam_CONF41_water

Title:	naptalam_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357590
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_CONF41_water
O	-0.200989	-1.322806	0.722083
O	-0.651902	1.332981	2.174675
O	-2.297502	1.149639	3.668880
N	-0.230010	0.214979	-0.947897
C	2.232882	-0.016336	-0.893450
C	0.990061	-0.155248	-1.568119
C	3.413759	-0.425685	-1.571683
C	0.946209	-0.623753	-2.854940
C	2.353889	0.522467	0.409635
C	3.331414	-0.912350	-2.895891
C	4.660952	-0.322910	-0.911057
C	-2.237042	-0.174341	0.311469
C	2.123678	-0.994103	-3.529144
C	-0.783383	-0.466975	0.076061
C	3.575838	0.614539	1.017434
C	-2.724338	0.407524	1.485804
C	4.742453	0.177642	0.357786
C	-3.130714	-0.649940	-0.638687
C	-4.098775	0.503015	1.685571
C	-4.499420	-0.552538	-0.430763
C	-4.983520	0.024570	0.731613
C	-1.778266	0.997953	2.461331
H	-0.844883	0.806623	-1.489110
H	-0.009252	-0.715269	-3.356029
H	1.478618	0.886948	0.926417
H	4.240971	-1.211826	-3.402021
H	5.552851	-0.645762	-1.434066
H	2.059780	-1.358652	-4.545463
H	3.648976	1.030263	2.013858
H	5.700570	0.250406	0.855327
H	-2.758946	-1.115473	-1.542786
H	-4.490491	0.968937	2.578915
H	-5.183293	-0.931572	-1.178288
H	-6.048806	0.107712	0.898105
H	-1.659791	1.587266	4.255066

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	1.220235
O2	C22	1.209591
O3	C22	1.323174
O3	H35	0.970467
N4	H23	1.010457
N4	C14	1.348990
N4	C6	1.417856
C5	C9	1.415267
C5	C6	1.420943
C5	C7	1.421984
C6	C8	1.370156
C7	C11	1.415090
C7	C10	1.413206
C8	C13	1.406465
C8	H24	1.082761
C9	C15	1.367866
C9	H25	1.079819
C10	C13	1.366133
C10	H26	1.083119
C11	C17	1.366440
C11	H27	1.083169
C12	C14	1.501391
C12	C18	1.388395
C12	C16	1.398244
C13	H28	1.081611
C15	H29	1.082144
C15	C17	1.409612
C16	C22	1.481658
C16	C19	1.392157
C17	H30	1.082049
C18	H31	1.082741
C18	C20	1.387831
C19	H32	1.081013
C19	C21	1.386261
C20	H33	1.081731
C20	C21	1.385108
C21	H34	1.081419

Solvation input


CPCM Dielectric	-0.05327129Eh
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	-974.31271993	Eh
Nuclear Repulsion	1663.20489049	Eh
Electronic Energy	-2637.51761043	Eh
One Electron Energy	-4629.75828851	Eh
Two Electron Energy	1992.24067808	Eh
Potential Energy	-1944.51099591	Eh
Kinetic Energy	970.19827598	Eh
Virial Ratio	2.00424083
Dispersion correction	-0.016220097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.62884	-3.58712	-1.95828
y	-0.15993	1.27800	1.11807
z	-5.20937	3.92169	-1.28767
μ [Debye]			6.60038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31271993	Eh
Final Single Point Energy	-974.32894003
CPCM Dielectric	-0.05327129	Eh
Nuclear Repulsion	1663.20489049	Eh
Dispersion correction	-0.016220097	Eh

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