fenpropidin_CONF70_water

Title:	fenpropidin_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437537
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H31N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
fenpropidin_CONF70_water
N	2.125780	-1.466409	-0.927491
C	2.483161	-0.068477	-1.105545
C	2.719942	0.786603	0.161984
C	3.145169	-2.224098	-0.221713
C	0.821531	-1.638701	-0.308729
C	2.819844	-3.709541	-0.208261
C	0.400349	-3.099036	-0.297686
C	1.446570	-3.955230	0.403697
C	1.938832	2.110714	0.103792
C	4.202727	1.064785	0.377992
C	0.451881	1.904897	0.128701
C	-3.803386	0.944982	0.226232
C	-2.324981	1.310482	0.167694
C	-0.184613	1.495509	1.300857
C	-0.331280	2.036657	-1.010447
C	-1.537366	1.205082	1.318960
C	-1.692433	1.744887	-0.992886
C	-3.939353	-0.524447	0.644963
C	-4.499302	1.126438	-1.121170
C	-4.509651	1.833326	1.257026
H	1.695341	0.382675	-1.714289
H	3.385808	-0.034480	-1.724592
H	2.355497	0.236316	1.036348
H	3.267600	-1.884500	0.820877
H	4.105526	-2.057798	-0.716541
H	0.090612	-1.046537	-0.865282
H	0.801273	-1.264550	0.728265
H	2.843854	-4.096928	-1.231070
H	3.593414	-4.241865	0.349809
H	-0.568806	-3.187083	0.199145
H	0.262591	-3.449230	-1.324949
H	1.181435	-5.013234	0.349476
H	1.473391	-3.692811	1.466846
H	2.225738	2.660646	-0.797772
H	2.237542	2.729880	0.954660
H	4.618399	1.643160	-0.450654
H	4.778149	0.140511	0.451152
H	4.374035	1.632624	1.294462
H	0.392196	1.389732	2.213086
H	0.126155	2.362608	-1.937784
H	-1.984856	0.882764	2.251800
H	-2.250567	1.857405	-1.912821
H	-4.991632	-0.813571	0.689680
H	-3.443259	-1.185838	-0.068539
H	-3.506478	-0.712171	1.628657
H	-4.063128	0.496691	-1.898713
H	-5.550930	0.849118	-1.031713
H	-4.463840	2.161182	-1.467119
H	-5.570639	1.580607	1.314287
H	-4.091447	1.713945	2.257423
H	-4.434071	2.888599	0.987785

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C2	1.453836
N1	C5	1.453828
N1	C4	1.453055
C2	C3	1.547209
C2	H22	1.095056
C2	H21	1.093054
C3	C10	1.524039
C3	H23	1.095513
C3	C9	1.538437
C4	H25	1.093067
C4	C6	1.520710
C4	H24	1.103318
C5	C7	1.519900
C5	H27	1.102613
C5	H26	1.093001
C6	H28	1.093976
C6	H29	1.092347
C6	C8	1.523397
C7	C8	1.523018
C7	H30	1.092637
C7	H31	1.094021
C8	H32	1.092066
C8	H33	1.095385
C9	H34	1.094330
C9	C11	1.501334
C9	H35	1.093879
C10	H38	1.091652
C10	H37	1.091213
C10	H36	1.092682
C11	C15	1.388654
C11	C14	1.395232
C12	C18	1.533964
C12	C19	1.527324
C12	C13	1.524040
C12	C20	1.533135
C13	C16	1.398878
C13	C17	1.391320
C14	C16	1.383697
C14	H39	1.084463
C15	C17	1.392184
C15	H40	1.084179
C16	H41	1.083664
C17	H42	1.081875
C18	H43	1.092192
C18	H45	1.090997
C18	H44	1.092077
C19	H47	1.091252
C19	H46	1.091514
C19	H48	1.091620
C20	H51	1.091698
C20	H50	1.090844
C20	H49	1.092173

Solvation input


CPCM Dielectric	-0.01350819Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-797.52987941	Eh
Nuclear Repulsion	1640.84036481	Eh
Electronic Energy	-2438.37024423	Eh
One Electron Energy	-4337.08273984	Eh
Two Electron Energy	1898.71249561	Eh
Potential Energy	-1591.04789627	Eh
Kinetic Energy	793.51801686	Eh
Virial Ratio	2.00505579
Dispersion correction	-0.026289439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02232	1.01001	-0.01230
y	-6.69564	6.71858	0.02293
z	1.86104	-1.36765	0.49339
μ [Debye]			1.25584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52987941	Eh
Final Single Point Energy	-797.55616885
CPCM Dielectric	-0.01350819	Eh
Nuclear Repulsion	1640.84036481	Eh
Dispersion correction	-0.026289439	Eh

Report data

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