fenpropidin_CONF88_octanol

Title:	fenpropidin_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437564
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_octanol
N	2.479537	-1.946387	-0.169054
C	1.757729	-0.813211	0.380785
C	2.243527	0.539121	-0.141649
C	3.777746	-2.122677	0.458467
C	1.701268	-3.170606	-0.090718
C	4.576294	-3.231128	-0.210195
C	2.407518	-4.321749	-0.789229
C	3.798275	-4.540100	-0.208737
C	1.569617	1.698036	0.617401
C	2.061188	0.646666	-1.649435
C	0.072201	1.758935	0.492071
C	-4.271002	1.834296	0.029495
C	-2.758708	1.811877	0.226271
C	-0.544894	2.421506	-0.568805
C	-0.756586	1.144630	1.424002
C	-1.924028	2.445338	-0.697963
C	-2.140492	1.168395	1.294665
C	-5.009274	1.089331	1.140605
C	-4.611244	1.162116	-1.306818
C	-4.768034	3.284503	0.009031
H	1.790063	-0.816263	1.485206
H	0.704010	-0.926008	0.109657
H	3.312751	0.637510	0.074756
H	3.668064	-2.353105	1.534855
H	4.337850	-1.187319	0.399164
H	0.730221	-2.995859	-0.560459
H	1.496080	-3.455459	0.957970
H	4.806461	-2.937123	-1.238935
H	5.531726	-3.348628	0.306856
H	1.801957	-5.226539	-0.695931
H	2.483595	-4.098220	-1.857888
H	4.334844	-5.309219	-0.769158
H	3.708934	-4.907314	0.819342
H	2.003052	2.635445	0.258310
H	1.839017	1.621481	1.674672
H	2.373418	1.624727	-2.021477
H	1.019553	0.497665	-1.942804
H	2.654092	-0.105500	-2.169213
H	0.062682	2.932268	-1.307141
H	-0.318476	0.634058	2.274446
H	-2.352406	2.971739	-1.542905
H	-2.730709	0.669621	2.051799
H	-4.724290	0.036590	1.191854
H	-4.835388	1.533135	2.122880
H	-6.084707	1.123295	0.956518
H	-4.269593	0.125196	-1.327435
H	-5.691441	1.157984	-1.470636
H	-4.155705	1.677489	-2.153797
H	-5.849817	3.315396	-0.140501
H	-4.549696	3.792944	0.950481
H	-4.312179	3.865412	-0.794337

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	1.452655
N1	C2	1.451695
N1	C5	1.452774
C2	H21	1.104898
C2	C3	1.528967
C2	H22	1.093873
C3	C10	1.522574
C3	H23	1.095332
C3	C9	1.540583
C4	H25	1.091846
C4	H24	1.106227
C4	C6	1.521003
C5	H27	1.105889
C5	C7	1.520473
C5	H26	1.092760
C6	C8	1.522735
C6	H28	1.094405
C6	H29	1.092702
C7	C8	1.522778
C7	H31	1.094434
C7	H30	1.092728
C8	H33	1.095342
C8	H32	1.092484
C9	H34	1.093411
C9	H35	1.093736
C9	C11	1.503885
C10	H37	1.092369
C10	H36	1.092019
C10	H38	1.089705
C11	C14	1.394727
C11	C15	1.390235
C12	C13	1.525207
C12	C20	1.533154
C12	C18	1.527934
C12	C19	1.534054
C13	C16	1.397201
C13	C17	1.392022
C14	C16	1.385374
C14	H39	1.084051
C15	C17	1.390140
C15	H40	1.084380
C16	H41	1.083759
C17	H42	1.081843
C18	H44	1.091816
C18	H43	1.091836
C18	H45	1.091603
C19	H46	1.091949
C19	H47	1.092556
C19	H48	1.091100
C20	H49	1.092506
C20	H50	1.092022
C20	H51	1.091173

Solvation input


CPCM Dielectric	-0.01109001Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-797.54562541	Eh
Nuclear Repulsion	1576.00142965	Eh
Electronic Energy	-2373.54705506	Eh
One Electron Energy	-4207.44232398	Eh
Two Electron Energy	1833.89526892	Eh
Potential Energy	-1591.04395038	Eh
Kinetic Energy	793.49832497	Eh
Virial Ratio	2.00510058
Dispersion correction	-0.023808533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08969	1.07470	-0.01499
y	-6.35743	6.21407	-0.14336
z	-2.61841	2.89948	0.28108
μ [Debye]			0.80291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.54562541	Eh
Final Single Point Energy	-797.56943394
CPCM Dielectric	-0.01109001	Eh
Nuclear Repulsion	1576.00142965	Eh
Dispersion correction	-0.023808533	Eh

Report data

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