fenpropidin_CONF18_gas

Title:	fenpropidin_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437603
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_CONF18_gas
N	2.231901	-1.600812	-0.108867
C	2.325544	-0.385838	-0.890691
C	2.623665	0.873341	-0.076951
C	1.591098	-2.670221	-0.848793
C	3.506062	-2.023779	0.437451
C	1.348020	-3.885077	0.033575
C	3.342428	-3.215931	1.368448
C	2.650801	-4.369372	0.655636
C	1.659474	1.054750	1.108171
C	2.635958	2.082298	-1.005265
C	0.215712	1.213833	0.721424
C	-3.962113	1.623533	-0.472119
C	-2.498932	1.507655	-0.056814
C	-0.612640	0.105403	0.553676
C	-0.343857	2.465504	0.503783
C	-1.934275	0.251264	0.171369
C	-1.671703	2.610505	0.121537
C	-4.848830	0.984057	0.604210
C	-4.171845	0.895039	-1.805882
C	-4.401791	3.077201	-0.646897
H	1.366502	-0.242224	-1.397738
H	3.081899	-0.475061	-1.692066
H	3.627768	0.790020	0.353207
H	2.190595	-2.974248	-1.727534
H	0.639146	-2.298337	-1.236712
H	3.952710	-1.196117	0.991052
H	4.220563	-2.283512	-0.366811
H	0.640817	-3.615261	0.823576
H	0.881038	-4.676815	-0.556608
H	4.322367	-3.521449	1.742036
H	2.750671	-2.909326	2.235706
H	2.469086	-5.198264	1.342971
H	3.306754	-4.755006	-0.132394
H	1.980622	1.932453	1.676418
H	1.762516	0.197874	1.776530
H	1.666505	2.232397	-1.482848
H	3.378469	1.961575	-1.795869
H	2.882282	2.996470	-0.462929
H	-0.207006	-0.883260	0.733097
H	0.263959	3.352731	0.640873
H	-2.538237	-0.641184	0.055948
H	-2.052520	3.611067	-0.031162
H	-5.902800	1.058282	0.327685
H	-4.622372	-0.072902	0.746809
H	-4.717733	1.481205	1.566233
H	-5.214042	0.967878	-2.124310
H	-3.550205	1.327079	-2.591419
H	-3.924459	-0.164647	-1.735976
H	-5.452895	3.113795	-0.937543
H	-4.300626	3.648706	0.277176
H	-3.832937	3.587597	-1.425968

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	C5	1.449431
N1	C4	1.449743
N1	C2	1.447819
C2	H21	1.094296
C2	H22	1.105548
C2	C3	1.528588
C3	H23	1.095537
C3	C9	1.538534
C3	C10	1.524301
C4	H24	1.106352
C4	C6	1.521031
C4	H25	1.093157
C5	H26	1.091326
C5	C7	1.521433
C5	H27	1.106711
C6	H29	1.092354
C6	C8	1.522741
C6	H28	1.094092
C7	H31	1.093764
C7	H30	1.092332
C7	C8	1.522128
C8	H32	1.092022
C8	H33	1.095436
C9	H34	1.093802
C9	H35	1.091585
C9	C11	1.503107
C10	H38	1.091107
C10	H37	1.091307
C10	H36	1.091079
C11	C15	1.388224
C11	C14	1.393888
C12	C20	1.528730
C12	C13	1.525387
C12	C19	1.534150
C12	C18	1.534171
C13	C17	1.390106
C13	C16	1.396218
C14	H39	1.083598
C14	C16	1.383529
C15	C17	1.389357
C15	H40	1.084161
C16	H41	1.083769
C17	H42	1.081417
C18	H43	1.092167
C18	H44	1.090312
C18	H45	1.090794
C19	H46	1.092189
C19	H48	1.090422
C19	H47	1.090946
C20	H51	1.091353
C20	H49	1.091162
C20	H50	1.091221

Total SCF energy

	Value	Units
Total Energy	-797.53033814	Eh
Nuclear Repulsion	1617.00631972	Eh
Electronic Energy	-2414.53665786	Eh
One Electron Energy	-4289.00788366	Eh
Two Electron Energy	1874.47122580	Eh
Potential Energy	-1591.05651068	Eh
Kinetic Energy	793.52617255	Eh
Virial Ratio	2.00504604
Dispersion correction	-0.025287822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83280	1.02933	0.19652
y	-3.45874	3.27406	-0.18468
z	-4.10969	3.97539	-0.13430
μ [Debye]			0.76577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.53033814	Eh
Final Single Point Energy	-797.55562596
Nuclear Repulsion	1617.00631972	Eh
Dispersion correction	-0.025287822	Eh

Report data

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