fenpropidin_CONF241_octanol

Title:	fenpropidin_CONF241_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466568
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H32N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
fenpropidin_CONF241_octanol
N	3.633943	4.179725	-0.764248
C	-4.717352	-2.996366	-0.200243
C	-5.280435	-1.791692	0.258658
C	3.863853	3.953571	0.654608
C	2.247507	4.523086	-1.040237
C	2.921931	2.928505	1.279290
C	1.235008	3.526725	-0.482075
C	1.466426	3.295724	1.008083
C	-3.854234	-2.011529	-1.179771
C	-4.794519	-1.032626	1.404108
C	-2.423970	-1.894992	-0.770021
C	1.776959	-1.491594	0.282510
C	0.307156	-1.661297	-0.084560
C	-1.864696	-0.653050	-0.482177
C	-1.604932	-3.016683	-0.711587
C	-0.526240	-0.542309	-0.145366
C	-0.263522	-2.899160	-0.378159
C	2.522734	-2.823595	0.330483
C	1.879634	-0.833066	1.664298
C	2.451922	-0.598414	-0.765796
H	-4.048762	-3.521682	0.472417
H	-5.353005	-3.638806	-0.796860
H	-6.147581	-1.406732	-0.270401
H	3.750635	4.911960	1.173915
H	4.903734	3.649715	0.794983
H	2.122611	4.626060	-2.120612
H	2.051957	5.512808	-0.612317
H	3.137274	1.940732	0.857117
H	3.107541	2.855129	2.354572
H	0.218477	3.887069	-0.663952
H	1.331027	2.577096	-1.020940
H	0.797938	2.515777	1.384199
H	1.214317	4.208385	1.559561
H	-4.283242	-1.006789	-1.318487
H	-4.015772	-2.481131	-2.151105
H	-5.542409	-1.238716	2.184286
H	-4.824234	0.042397	1.237711
H	-3.828929	-1.363166	1.777272
H	-2.478615	0.238808	-0.528376
H	-2.010257	-3.997721	-0.932809
H	-0.129721	0.442707	0.070543
H	0.334828	-3.799570	-0.352188
H	2.106957	-3.504422	1.075926
H	2.520768	-3.335398	-0.633755
H	3.565962	-2.649618	0.600004
H	2.926257	-0.704519	1.948017
H	1.411753	0.152277	1.689721
H	1.402357	-1.446268	2.431503
H	2.404438	-1.048226	-1.759669
H	1.988262	0.387290	-0.827039
H	3.505516	-0.450215	-0.519361
H	3.861906	3.328429	-1.266729

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C4	1.455045
N1	H52	1.014475
N1	C5	1.454741
C2	H21	1.084178
C2	C3	1.406731
C2	H22	1.082929
C2	C9	1.635345
C3	H23	1.086296
C3	C10	1.457515
C4	H25	1.092422
C4	H24	1.095905
C4	C6	1.525846
C5	H26	1.092434
C5	H27	1.095858
C5	C7	1.526248
C6	H29	1.093648
C6	C8	1.525417
C6	H28	1.095581
C7	H31	1.096080
C7	H30	1.093738
C7	C8	1.525610
C8	H33	1.095736
C8	H32	1.093918
C9	C11	1.492358
C9	H35	1.090922
C9	H34	1.101269
C10	H38	1.086679
C10	H37	1.088230
C10	H36	1.100223
C11	C15	1.390118
C11	C14	1.392143
C12	C20	1.533718
C12	C18	1.527321
C12	C19	1.534125
C12	C13	1.524421
C13	C17	1.394338
C13	C16	1.396560
C14	C16	1.384619
C14	H39	1.083717
C15	C17	1.387215
C15	H40	1.084280
C16	H41	1.083559
C17	H42	1.081404
C18	H45	1.091437
C18	H44	1.091651
C18	H43	1.091825
C19	H46	1.091989
C19	H47	1.091082
C19	H48	1.091977
C20	H50	1.091029
C20	H49	1.091957
C20	H51	1.092133

Solvation input


CPCM Dielectric	-0.10057895Eh
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	-797.91573223	Eh
Nuclear Repulsion	1549.72968143	Eh
Electronic Energy	-2347.64541366	Eh
One Electron Energy	-4136.34649691	Eh
Two Electron Energy	1788.70108325	Eh
Potential Energy	-1591.71262491	Eh
Kinetic Energy	793.79689268	Eh
Virial Ratio	2.00518878

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.53955	-14.28293	-8.74338
y	6.23233	-10.16913	-3.93680
z	5.15583	-4.97138	0.18446
μ [Debye]			24.37731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.91573223	Eh
Dispersion correction	-0.02409784	Eh
Final Single Point Energy	-797.93983007	Eh
CPCM Dielectric	-0.10057895	Eh
Nuclear Repulsion	1549.72968143	Eh

Report data

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