napropamide_CONF38_water

Title:	napropamide_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379258
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
napropamide_CONF38_water
O	0.195426	-1.283290	0.175201
O	-1.309668	-0.307697	-1.817461
N	-2.986950	0.271099	-0.427437
C	-1.210189	-1.284901	0.342016
C	-1.843804	-0.368947	-0.711279
C	-3.626328	1.057788	-1.478288
C	-3.617474	0.358508	0.884922
C	0.906810	-0.174678	0.470525
C	2.309418	-0.280485	0.229583
C	-1.670801	-2.711245	0.102391
C	3.133808	0.839979	0.512145
C	-3.064934	2.464758	-1.584423
C	-4.776759	-0.604300	1.066263
C	0.376451	0.982627	0.981261
C	2.903508	-1.461291	-0.274984
C	2.556888	2.027558	1.022738
C	1.213328	2.085310	1.251232
C	4.524943	0.739240	0.280156
C	4.255765	-1.526618	-0.482096
C	5.075451	-0.416481	-0.202181
H	-1.457432	-0.996232	1.365079
H	-3.535872	0.536188	-2.429908
H	-4.691832	1.097408	-1.251832
H	-2.881198	0.215995	1.672853
H	-3.970196	1.384870	1.002009
H	-1.416984	-3.043670	-0.904114
H	-2.749835	-2.786964	0.223167
H	-1.207056	-3.385215	0.821685
H	-2.010604	2.456418	-1.859522
H	-3.604681	3.023969	-2.348675
H	-3.167422	3.005539	-0.642954
H	-5.262120	-0.421610	2.024726
H	-5.527738	-0.477885	0.285736
H	-4.444184	-1.642025	1.051727
H	-0.678459	1.083762	1.195468
H	2.290972	-2.324264	-0.496853
H	3.193010	2.878686	1.230747
H	0.765771	2.986953	1.647490
H	5.151018	1.596685	0.495181
H	4.698853	-2.437315	-0.863258
H	6.142566	-0.481243	-0.369832

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	C8	1.349927
O1	C4	1.415480
O2	C5	1.229915
N3	C6	1.460127
N3	C7	1.458591
N3	C5	1.340525
C4	C5	1.532929
C4	C10	1.517907
C4	H21	1.091383
C6	H23	1.090023
C6	C12	1.518549
C6	H22	1.088958
C7	H25	1.091577
C7	H24	1.087772
C7	C13	1.517836
C8	C14	1.371673
C8	C9	1.427080
C9	C15	1.414862
C9	C11	1.419472
C10	H26	1.089946
C10	H27	1.088409
C10	H28	1.089348
C11	C16	1.415587
C11	C18	1.413939
C12	H29	1.089661
C12	H30	1.090011
C12	H31	1.090556
C13	H34	1.089812
C13	H32	1.089772
C13	H33	1.090492
C14	C17	1.410375
C14	H35	1.081179
C15	C19	1.369585
C15	H36	1.081272
C16	C17	1.364074
C16	H37	1.082745
C17	H38	1.081798
C18	H39	1.083244
C18	C20	1.367991
C19	C20	1.408063
C19	H40	1.082119
C20	H41	1.082144

Solvation input


CPCM Dielectric	-0.04378126Eh
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	-865.76236253	Eh
Nuclear Repulsion	1562.93081349	Eh
Electronic Energy	-2428.69317601	Eh
One Electron Energy	-4279.96578197	Eh
Two Electron Energy	1851.27260596	Eh
Potential Energy	-1727.58257431	Eh
Kinetic Energy	861.82021179	Eh
Virial Ratio	2.00457421
Dispersion correction	-0.019449290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.26917	20.96292	-2.30625
y	2.00787	-1.53934	0.46853
z	1.81356	0.17313	1.98668
μ [Debye]			7.82824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.76236253	Eh
Final Single Point Energy	-865.78181182
CPCM Dielectric	-0.04378126	Eh
Nuclear Repulsion	1562.93081349	Eh
Dispersion correction	-0.019449290	Eh

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