fenpropidin_CONF9_octanol

Title:	fenpropidin_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437563
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_CONF9_octanol
N	1.949101	-1.044441	-0.290748
C	3.161770	-0.256251	-0.322605
C	3.088507	1.071129	0.435545
C	1.840696	-1.956547	-1.411049
C	1.749199	-1.721471	0.973523
C	0.477952	-2.631101	-1.443432
C	0.385606	-2.392336	1.036640
C	0.195695	-3.349955	-0.131598
C	2.119364	2.074594	-0.209925
C	4.484083	1.682081	0.508983
C	0.663710	1.709666	-0.131016
C	-3.512726	0.479928	0.202834
C	-2.062941	0.932179	0.055313
C	0.009152	1.654582	1.098681
C	-0.084093	1.417791	-1.263479
C	-1.319258	1.273405	1.189037
C	-1.417179	1.032685	-1.173914
C	-3.579099	-0.720702	1.155192
C	-4.126299	0.058322	-1.131385
C	-4.343116	1.633767	0.778567
H	3.392819	-0.027851	-1.368639
H	4.025637	-0.833220	0.055332
H	2.756777	0.885438	1.462973
H	2.628445	-2.733538	-1.389544
H	1.990701	-1.391707	-2.335058
H	1.831107	-0.997174	1.787187
H	2.535820	-2.479383	1.153735
H	-0.292759	-1.873982	-1.622255
H	0.439687	-3.327308	-2.285229
H	0.283682	-2.916181	1.990378
H	-0.392924	-1.622645	1.013961
H	-0.813929	-3.768043	-0.128879
H	0.885157	-4.194809	-0.024554
H	2.405936	2.220629	-1.256570
H	2.265714	3.043038	0.280109
H	5.188864	1.011780	1.004689
H	4.478774	2.620733	1.065917
H	4.879598	1.895254	-0.487674
H	0.548690	1.903928	2.006215
H	0.385731	1.463798	-2.239821
H	-1.779869	1.237618	2.169601
H	-1.942311	0.798448	-2.090701
H	-2.989571	-1.559975	0.778625
H	-3.211659	-0.479624	2.153783
H	-4.610376	-1.065174	1.264229
H	-3.583438	-0.772057	-1.588406
H	-5.154918	-0.274039	-0.977027
H	-4.157776	0.877469	-1.852467
H	-5.385235	1.332478	0.911995
H	-3.970336	1.959780	1.751354
H	-4.331098	2.499756	0.112878

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	1.448003
N1	C4	1.448711
N1	C2	1.446660
C2	H21	1.095325
C2	H22	1.105439
C2	C3	1.530391
C3	H23	1.095506
C3	C10	1.525217
C3	C9	1.537144
C4	H25	1.093315
C4	C6	1.520902
C4	H24	1.106673
C5	C7	1.520996
C5	H26	1.092412
C5	H27	1.107104
C6	H29	1.093065
C6	H28	1.095081
C6	C8	1.522277
C7	H31	1.095010
C7	H30	1.092894
C7	C8	1.522459
C8	H32	1.092770
C8	H33	1.095716
C9	H35	1.095187
C9	C11	1.502773
C9	H34	1.094950
C10	H37	1.091454
C10	H36	1.091670
C10	H38	1.093252
C11	C15	1.388118
C11	C14	1.394143
C12	C20	1.533741
C12	C13	1.525834
C12	C19	1.527862
C12	C18	1.533918
C13	C17	1.392160
C13	C16	1.398152
C14	C16	1.384967
C14	H39	1.084847
C15	C17	1.390484
C15	H40	1.084479
C16	H41	1.083951
C17	H42	1.082187
C18	H43	1.092577
C18	H44	1.091015
C18	H45	1.092741
C19	H47	1.091947
C19	H46	1.092289
C19	H48	1.091765
C20	H50	1.091588
C20	H49	1.092973
C20	H51	1.092348

Solvation input


CPCM Dielectric	-0.01138261Eh
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	-797.54262171	Eh
Nuclear Repulsion	1688.27490041	Eh
Electronic Energy	-2485.81752212	Eh
One Electron Energy	-4432.50819986	Eh
Two Electron Energy	1946.69067774	Eh
Potential Energy	-1591.03321300	Eh
Kinetic Energy	793.49059129	Eh
Virial Ratio	2.00510659
Dispersion correction	-0.028398651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40127	1.67399	0.27272
y	-6.45084	6.16434	-0.28650
z	1.24940	-1.14889	0.10050
μ [Debye]			1.03736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.54262171	Eh
Final Single Point Energy	-797.57102036
CPCM Dielectric	-0.01138261	Eh
Nuclear Repulsion	1688.27490041	Eh
Dispersion correction	-0.028398651	Eh

Report data

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