fenpropidin_CONF24_gas

Title:	fenpropidin_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437601
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_CONF24_gas
N	3.067724	-1.778367	-0.213369
C	3.253766	-0.369628	0.062471
C	1.956158	0.398132	0.318717
C	4.226462	-2.369570	-0.852217
C	2.670041	-2.534158	0.957580
C	3.949847	-3.801246	-1.285061
C	2.331326	-3.973337	0.599912
C	3.502707	-4.647034	-0.100982
C	0.994246	0.257344	-0.868147
C	2.273065	1.856554	0.622945
C	-0.379989	0.787274	-0.578243
C	-4.359203	2.282963	0.403784
C	-2.964762	1.783720	0.042595
C	-1.252429	0.076328	0.243673
C	-0.827974	1.999073	-1.082350
C	-2.509828	0.563244	0.546541
C	-2.094107	2.487268	-0.780592
C	-5.403929	1.258140	-0.056450
C	-4.683835	3.623052	-0.256114
C	-4.455727	2.463483	1.924284
H	3.742327	0.079576	-0.809159
H	3.940754	-0.207110	0.913150
H	1.462997	-0.018099	1.204133
H	5.109735	-2.356368	-0.186590
H	4.485873	-1.766211	-1.725356
H	1.796092	-2.063433	1.411154
H	3.464774	-2.525634	1.727680
H	3.167867	-3.794010	-2.049030
H	4.845820	-4.221559	-1.746489
H	2.055148	-4.516778	1.506330
H	1.455939	-3.978447	-0.055819
H	3.234965	-5.655560	-0.423291
H	4.334240	-4.755291	0.603784
H	0.937003	-0.798317	-1.143331
H	1.419440	0.777140	-1.733271
H	1.367390	2.424771	0.833825
H	2.775049	2.334819	-0.221851
H	2.928486	1.947708	1.490478
H	-0.942147	-0.880712	0.648985
H	-0.178821	2.578967	-1.728420
H	-3.151344	-0.028502	1.188548
H	-2.389361	3.436585	-1.206035
H	-6.411194	1.599218	0.191658
H	-5.356864	1.106797	-1.135617
H	-5.262483	0.286725	0.418323
H	-4.659005	3.559955	-1.345140
H	-5.687917	3.942020	0.027330
H	-3.995161	4.410387	0.054172
H	-5.448911	2.819138	2.206698
H	-4.278245	1.530461	2.460050
H	-3.725047	3.190995	2.280105

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	1.447496
N1	C4	1.449249
N1	C5	1.449308
C2	C3	1.529348
C2	H21	1.095543
C2	H22	1.105450
C3	C10	1.523148
C3	H23	1.095636
C3	C9	1.534191
C4	H24	1.106076
C4	C6	1.521041
C4	H25	1.092569
C5	H27	1.106674
C5	C7	1.521148
C5	H26	1.091374
C6	H29	1.091946
C6	C8	1.522279
C6	H28	1.093249
C7	H31	1.093760
C7	H30	1.092335
C7	C8	1.522253
C8	H32	1.092105
C8	H33	1.095382
C9	C11	1.501130
C9	H34	1.092439
C9	H35	1.095179
C10	H36	1.089765
C10	H38	1.091100
C10	H37	1.092889
C11	C14	1.393607
C11	C15	1.386821
C12	C13	1.524522
C12	C20	1.534218
C12	C19	1.528624
C12	C18	1.534122
C13	C17	1.389481
C13	C16	1.396599
C14	C16	1.381980
C14	H39	1.084656
C15	C17	1.390138
C15	H40	1.084013
C16	H41	1.083457
C17	H42	1.081378
C18	H43	1.092005
C18	H44	1.090743
C18	H45	1.090442
C19	H47	1.090991
C19	H46	1.091135
C19	H48	1.091075
C20	H49	1.092091
C20	H51	1.090768
C20	H50	1.090447

Total SCF energy

	Value	Units
Total Energy	-797.53088936	Eh
Nuclear Repulsion	1563.58462135	Eh
Electronic Energy	-2361.11551072	Eh
One Electron Energy	-4182.07419340	Eh
Two Electron Energy	1820.95868269	Eh
Potential Energy	-1591.06606271	Eh
Kinetic Energy	793.53517335	Eh
Virial Ratio	2.00503534
Dispersion correction	-0.023478332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.13016	-0.94283	0.18734
y	-1.37660	1.25536	-0.12123
z	3.53141	-3.38201	0.14939
μ [Debye]			0.68256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.53088936	Eh
Final Single Point Energy	-797.5543677
Nuclear Repulsion	1563.58462135	Eh
Dispersion correction	-0.023478332	Eh

Report data

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