fenpropidin_CONF32_gas

Title:	fenpropidin_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437596
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_CONF32_gas
N	2.189853	-1.590382	-0.051177
C	2.332716	-0.419204	-0.890620
C	2.667529	0.868936	-0.140279
C	1.532872	-2.674075	-0.756244
C	3.439483	-2.025238	0.540949
C	1.234793	-3.840638	0.172530
C	3.217494	-3.165932	1.523114
C	2.508009	-4.331710	0.848359
C	1.704741	1.138333	1.029213
C	2.719874	2.026761	-1.130412
C	0.258028	1.261971	0.639065
C	-3.939913	1.558694	-0.516796
C	-2.467154	1.481247	-0.128611
C	-0.579641	0.148154	0.617382
C	-0.297515	2.483067	0.280974
C	-1.907141	0.257977	0.243889
C	-1.629982	2.590866	-0.097793
C	-4.798834	1.193390	0.701664
C	-4.226755	0.574884	-1.658980
C	-4.342991	2.956206	-0.987120
H	1.381940	-0.267859	-1.410829
H	3.090362	-0.574253	-1.680710
H	3.667570	0.778441	0.297946
H	2.142820	-3.033843	-1.606179
H	0.601048	-2.292346	-1.181410
H	3.901037	-1.186432	1.064945
H	4.160804	-2.344566	-0.235106
H	0.516658	-3.516988	0.931947
H	0.759445	-4.644851	-0.393567
H	4.177870	-3.481876	1.936630
H	2.614046	-2.799981	2.358717
H	2.284895	-5.120323	1.570096
H	3.170341	-4.774386	0.096622
H	2.025835	2.056756	1.529120
H	1.811088	0.334734	1.760251
H	1.755425	2.184952	-1.615688
H	3.455905	1.839461	-1.914138
H	2.999351	2.958697	-0.636451
H	-0.174820	-0.816273	0.899800
H	0.316751	3.376150	0.302993
H	-2.518882	-0.636466	0.251023
H	-2.006997	3.568458	-0.365700
H	-5.861201	1.233761	0.451275
H	-4.583859	0.187449	1.063774
H	-4.621563	1.884273	1.527041
H	-5.277162	0.625503	-1.953006
H	-3.620994	0.804387	-2.536674
H	-4.019048	-0.457417	-1.376397
H	-3.764666	3.277177	-1.855233
H	-5.394786	2.959732	-1.277456
H	-4.223189	3.705792	-0.203193

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	1.449582
N1	C4	1.450219
N1	C2	1.448010
C2	H21	1.094302
C2	H22	1.105581
C2	C3	1.527880
C3	H23	1.095588
C3	C9	1.538586
C3	C10	1.524356
C4	H24	1.106282
C4	C6	1.520639
C4	H25	1.093060
C5	H26	1.091421
C5	C7	1.521549
C5	H27	1.106587
C6	H29	1.092328
C6	C8	1.522818
C6	H28	1.094158
C7	H31	1.093756
C7	H30	1.092309
C7	C8	1.522400
C8	H32	1.092060
C8	H33	1.095333
C9	H34	1.093851
C9	H35	1.091557
C9	C11	1.503489
C10	H38	1.091151
C10	H37	1.091352
C10	H36	1.091182
C11	C15	1.388500
C11	C14	1.393825
C12	C13	1.525026
C12	C20	1.528632
C12	C19	1.534518
C12	C18	1.534874
C13	C17	1.390346
C13	C16	1.395980
C14	H39	1.083402
C14	C16	1.383407
C15	H40	1.084161
C15	C17	1.389444
C16	H41	1.083654
C17	H42	1.081481
C18	H43	1.092222
C18	H44	1.090530
C18	H45	1.090867
C19	H47	1.090855
C19	H46	1.091956
C19	H48	1.090248
C20	H50	1.091137
C20	H51	1.091226
C20	H49	1.091376

Total SCF energy

	Value	Units
Total Energy	-797.53032598	Eh
Nuclear Repulsion	1620.33819232	Eh
Electronic Energy	-2417.86851829	Eh
One Electron Energy	-4295.68619829	Eh
Two Electron Energy	1877.81767999	Eh
Potential Energy	-1591.05529543	Eh
Kinetic Energy	793.52496946	Eh
Virial Ratio	2.00504755
Dispersion correction	-0.025407798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98697	1.18146	0.19449
y	-3.76821	3.56934	-0.19887
z	-3.78455	3.66512	-0.11943
μ [Debye]			0.76946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.53032598	Eh
Final Single Point Energy	-797.55573377
Nuclear Repulsion	1620.33819232	Eh
Dispersion correction	-0.025407798	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License