fenpropidin_CONF30_water

Title:	fenpropidin_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437549
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_CONF30_water
N	2.979980	-1.823951	-0.109029
C	3.262505	-0.399701	-0.178971
C	2.044091	0.498876	0.033172
C	4.074593	-2.599627	-0.673253
C	2.730341	-2.255627	1.259036
C	3.741616	-4.082882	-0.715577
C	2.335058	-3.722938	1.320357
C	3.395707	-4.605026	0.672995
C	1.004671	0.285890	-1.076099
C	2.487704	1.954560	0.099383
C	-0.360889	0.807854	-0.733288
C	-4.357880	2.257329	0.253300
C	-2.962245	1.735885	-0.068904
C	-1.158845	0.133031	0.185515
C	-0.883741	1.963594	-1.307536
C	-2.430233	0.585728	0.511264
C	-2.154691	2.415776	-0.982578
C	-4.247938	3.665806	0.850010
C	-5.090420	1.367167	1.256187
C	-5.191980	2.315415	-1.032467
H	3.670800	-0.185171	-1.172052
H	4.048263	-0.115157	0.542203
H	1.578910	0.249033	0.992380
H	5.004527	-2.453670	-0.094807
H	4.276747	-2.237761	-1.683846
H	1.931893	-1.652179	1.693239
H	3.624593	-2.091360	1.887382
H	2.897499	-4.242198	-1.392403
H	4.590057	-4.629155	-1.133089
H	2.180547	-4.007309	2.363356
H	1.376781	-3.859376	0.810767
H	3.052544	-5.640957	0.619443
H	4.296529	-4.605637	1.295645
H	0.926890	-0.782098	-1.285063
H	1.364362	0.759074	-1.994991
H	3.187338	2.120989	0.920013
H	1.641516	2.626234	0.250296
H	2.984812	2.254333	-0.826625
H	-0.786095	-0.772807	0.651701
H	-0.292182	2.516950	-2.028014
H	-3.006791	0.014543	1.226302
H	-2.519512	3.317106	-1.460999
H	-3.659718	3.660816	1.769529
H	-3.779923	4.367678	0.158379
H	-5.239282	4.055434	1.091125
H	-4.566140	1.303797	2.211303
H	-6.081134	1.778613	1.455955
H	-5.229635	0.352069	0.879774
H	-4.747717	2.972090	-1.781615
H	-5.300727	1.325050	-1.478582
H	-6.193566	2.694424	-0.818440

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	1.453685
N1	C4	1.455404
N1	C5	1.456113
C2	H21	1.094960
C2	C3	1.528718
C2	H22	1.103845
C3	C10	1.523218
C3	H23	1.094941
C3	C9	1.535005
C4	H25	1.092296
C4	H24	1.104844
C4	C6	1.520760
C5	C7	1.520858
C5	H26	1.090963
C5	H27	1.105210
C6	C8	1.523292
C6	H28	1.093622
C6	H29	1.092054
C7	C8	1.523855
C7	H31	1.093889
C7	H30	1.092057
C8	H33	1.095068
C8	H32	1.092603
C9	H35	1.094369
C9	C11	1.501572
C9	H34	1.091015
C10	H37	1.090851
C10	H38	1.092919
C10	H36	1.091155
C11	C14	1.391517
C11	C15	1.392433
C12	C18	1.533609
C12	C20	1.533719
C12	C13	1.524308
C12	C19	1.528001
C13	C16	1.393733
C13	C17	1.396136
C14	C16	1.388335
C14	H39	1.084811
C15	C17	1.387581
C15	H40	1.084082
C16	H41	1.081643
C17	H42	1.083687
C18	H44	1.090878
C18	H43	1.091578
C18	H45	1.092112
C19	H47	1.091196
C19	H46	1.091390
C19	H48	1.091555
C20	H51	1.092076
C20	H49	1.090786
C20	H50	1.091635

Solvation input


CPCM Dielectric	-0.01271300Eh
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	-797.53250621	Eh
Nuclear Repulsion	1561.28730812	Eh
Electronic Energy	-2358.81981433	Eh
One Electron Energy	-4178.06422816	Eh
Two Electron Energy	1819.24441384	Eh
Potential Energy	-1591.04358214	Eh
Kinetic Energy	793.51107593	Eh
Virial Ratio	2.00506789
Dispersion correction	-0.023266000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.40747	-1.06550	0.34197
y	-1.01132	1.00907	-0.00225
z	3.62838	-3.35008	0.27829
μ [Debye]			1.12068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.53250621	Eh
Final Single Point Energy	-797.55577221
CPCM Dielectric	-0.012713	Eh
Nuclear Repulsion	1561.28730812	Eh
Dispersion correction	-0.023266000	Eh

Report data

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