napropamide_CONF36_octanol

Title:	napropamide_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379268
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_CONF36_octanol
O	0.147870	-1.229685	0.132181
O	-1.321877	-0.028948	-1.741231
N	-3.044434	0.376097	-0.342778
C	-1.247859	-1.177884	0.343750
C	-1.882853	-0.214048	-0.669055
C	-3.658781	1.293569	-1.294740
C	-3.783563	0.143853	0.891659
C	0.920810	-0.163398	0.412307
C	2.314617	-0.356581	0.174075
C	-1.758734	-2.589632	0.108710
C	3.204051	0.719374	0.428393
C	-4.554311	0.591594	-2.300930
C	-3.505178	1.177972	1.968264
C	0.461933	1.033563	0.900928
C	2.836083	-1.581814	-0.303146
C	2.700093	1.948074	0.918234
C	1.363264	2.088596	1.150422
C	4.585252	0.532839	0.189623
C	4.180617	-1.730644	-0.515634
C	5.064759	-0.663104	-0.268929
H	-1.448358	-0.872828	1.375989
H	-4.239334	2.018008	-0.721358
H	-2.881167	1.859596	-1.805854
H	-4.845280	0.151260	0.637373
H	-3.589658	-0.856758	1.272524
H	-1.296858	-3.282367	0.812172
H	-1.532917	-2.919746	-0.905845
H	-2.837618	-2.648469	0.245932
H	-5.019784	1.323496	-2.962579
H	-3.990742	-0.106166	-2.920479
H	-5.354244	0.037827	-1.806520
H	-3.691220	2.191375	1.609824
H	-4.155475	1.005785	2.826823
H	-2.473666	1.127180	2.318368
H	-0.586617	1.203468	1.101905
H	2.173561	-2.413346	-0.500599
H	3.385091	2.765258	1.106737
H	0.971167	3.023067	1.530600
H	5.262005	1.357438	0.379029
H	4.567576	-2.675199	-0.875634
H	6.125269	-0.792290	-0.443437

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	1.346430
O1	C4	1.412623
O2	C5	1.224139
N3	C6	1.457878
N3	C5	1.343130
N3	C7	1.457424
C4	H21	1.094886
C4	C5	1.535569
C4	C10	1.519628
C6	H22	1.091156
C6	H23	1.089177
C6	C12	1.518934
C7	H25	1.088062
C7	H24	1.091769
C7	C13	1.518545
C8	C14	1.371873
C8	C9	1.427155
C9	C15	1.414518
C9	C11	1.418961
C10	H28	1.089166
C10	H27	1.090546
C10	H26	1.089986
C11	C16	1.415493
C11	C18	1.414045
C12	H29	1.090929
C12	H31	1.091326
C12	H30	1.090101
C13	H34	1.090491
C13	H32	1.090906
C13	H33	1.090714
C14	C17	1.409872
C14	H35	1.081072
C15	C19	1.369333
C15	H36	1.081373
C16	C17	1.364100
C16	H37	1.082841
C17	H38	1.082364
C18	H39	1.083436
C18	C20	1.367654
C19	C20	1.407911
C19	H40	1.082368
C20	H41	1.082508

Solvation input


CPCM Dielectric	-0.03429312Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-865.77166179	Eh
Nuclear Repulsion	1560.89626878	Eh
Electronic Energy	-2426.66793057	Eh
One Electron Energy	-4275.72535202	Eh
Two Electron Energy	1849.05742145	Eh
Potential Energy	-1727.58904891	Eh
Kinetic Energy	861.81738712	Eh
Virial Ratio	2.00458830
Dispersion correction	-0.019317762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.90930	21.63450	-2.27479
y	1.43995	-1.28372	0.15622
z	2.29925	-0.52082	1.77843
μ [Debye]			7.35010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.77166179	Eh
Final Single Point Energy	-865.79097955
CPCM Dielectric	-0.03429312	Eh
Nuclear Repulsion	1560.89626878	Eh
Dispersion correction	-0.019317762	Eh

Report data

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