fenpropidin_CONF88_gas

Title:	fenpropidin_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437589
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_CONF88_gas
N	2.471226	-1.941252	-0.122914
C	1.754729	-0.806355	0.418946
C	2.246155	0.536685	-0.122470
C	3.774326	-2.123173	0.482896
C	1.692917	-3.162738	-0.082592
C	4.568237	-3.212345	-0.222923
C	2.401403	-4.292048	-0.814755
C	3.791060	-4.521599	-0.235817
C	1.569144	1.708192	0.613260
C	2.073578	0.610696	-1.633119
C	0.071884	1.759126	0.485378
C	-4.267892	1.825838	0.023472
C	-2.755232	1.794829	0.213072
C	-0.545176	2.404719	-0.583686
C	-0.754756	1.149820	1.419968
C	-1.922136	2.419295	-0.716189
C	-2.136844	1.164488	1.286844
C	-5.005731	1.090324	1.142133
C	-4.624505	1.151899	-1.308018
C	-4.752232	3.281373	0.006232
H	1.788506	-0.795836	1.524558
H	0.699565	-0.913566	0.152001
H	3.315188	0.634377	0.097765
H	3.684298	-2.376140	1.557113
H	4.327731	-1.183558	0.432810
H	0.725218	-2.970823	-0.551771
H	1.482601	-3.481663	0.956116
H	4.772200	-2.893137	-1.248862
H	5.533952	-3.338389	0.271940
H	1.799254	-5.201338	-0.752413
H	2.481696	-4.030262	-1.873547
H	4.326829	-5.285361	-0.803470
H	3.700335	-4.899631	0.788331
H	1.998638	2.641728	0.239384
H	1.838429	1.654762	1.672201
H	2.450230	1.554476	-2.032378
H	1.023666	0.522903	-1.918873
H	2.613852	-0.201687	-2.116397
H	0.063587	2.908069	-1.325646
H	-0.315181	0.651326	2.276504
H	-2.351574	2.935062	-1.566745
H	-2.727470	0.672404	2.047316
H	-4.728427	0.035894	1.191360
H	-4.818525	1.536984	2.120038
H	-6.081772	1.133791	0.966933
H	-4.289258	0.113940	-1.325001
H	-5.705484	1.158230	-1.463658
H	-4.168677	1.658628	-2.159117
H	-5.834813	3.324137	-0.131085
H	-4.512470	3.786072	0.943157
H	-4.297663	3.855083	-0.802004

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	C4	1.448506
N1	C2	1.447402
N1	C5	1.448937
C2	H21	1.106178
C2	C3	1.529179
C2	H22	1.093675
C3	C10	1.522275
C3	H23	1.095846
C3	C9	1.540153
C4	H25	1.091624
C4	C6	1.521437
C4	H24	1.107267
C5	H27	1.106734
C5	C7	1.520972
C5	H26	1.092429
C6	H29	1.092420
C6	C8	1.522602
C6	H28	1.093639
C7	C8	1.522829
C7	H31	1.093627
C7	H30	1.092373
C8	H32	1.092067
C8	H33	1.095453
C9	H34	1.093498
C9	H35	1.093949
C9	C11	1.503574
C10	H37	1.091640
C10	H36	1.091785
C10	H38	1.088770
C11	C14	1.393001
C11	C15	1.388541
C12	C13	1.524811
C12	C20	1.534101
C12	C18	1.528656
C12	C19	1.534351
C13	C16	1.395540
C13	C17	1.390223
C14	C16	1.383397
C14	H39	1.083724
C15	C17	1.388562
C15	H40	1.084148
C16	H41	1.083457
C17	H42	1.081343
C18	H44	1.091260
C18	H43	1.091395
C18	H45	1.091077
C19	H46	1.090889
C19	H47	1.092144
C19	H48	1.090377
C20	H49	1.092093
C20	H50	1.090887
C20	H51	1.090423

Total SCF energy

	Value	Units
Total Energy	-797.52876025	Eh
Nuclear Repulsion	1578.06132657	Eh
Electronic Energy	-2375.59008682	Eh
One Electron Energy	-4211.05736309	Eh
Two Electron Energy	1835.46727627	Eh
Potential Energy	-1591.06014841	Eh
Kinetic Energy	793.53138816	Eh
Virial Ratio	2.00503745
Dispersion correction	-0.023891871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06585	1.04222	-0.02363
y	-6.31400	6.18268	-0.13132
z	-2.64808	2.76267	0.11459
μ [Debye]			0.44705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52876025	Eh
Final Single Point Energy	-797.55265212
Nuclear Repulsion	1578.06132657	Eh
Dispersion correction	-0.023891871	Eh

Report data

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