fenpropidin_CONF241_water

Title:	fenpropidin_CONF241_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465539
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_water
N	3.608536	4.175567	-0.746542
C	-4.732496	-2.937662	-0.198643
C	-5.228384	-1.720916	0.309046
C	3.807759	3.936555	0.678267
C	2.218777	4.514368	-1.029811
C	2.869452	2.891558	1.269656
C	1.209341	3.498425	-0.508523
C	1.414551	3.245956	0.981412
C	-3.839773	-2.025831	-1.217341
C	-4.652308	-0.992072	1.425372
C	-2.414909	-1.898567	-0.796090
C	1.777331	-1.486725	0.287462
C	0.309783	-1.658067	-0.086994
C	-1.857650	-0.653369	-0.518402
C	-1.598031	-3.020068	-0.710040
C	-0.521882	-0.538994	-0.169186
C	-0.259859	-2.899905	-0.365200
C	2.525440	-2.817655	0.329776
C	1.873404	-0.836007	1.673025
C	2.456700	-0.586688	-0.751847
H	-4.073367	-3.509881	0.444632
H	-5.428051	-3.537190	-0.772553
H	-6.091077	-1.282753	-0.184010
H	3.667599	4.886737	1.203724
H	4.847217	3.646880	0.842608
H	2.102417	4.642835	-2.107469
H	2.011104	5.490823	-0.580436
H	3.103317	1.914421	0.833364
H	3.040268	2.802510	2.345799
H	0.193072	3.849929	-0.705476
H	1.328279	2.559027	-1.060072
H	0.748821	2.452623	1.332301
H	1.144769	4.148077	1.541220
H	-4.265980	-1.035710	-1.428992
H	-3.977522	-2.568540	-2.153401
H	-5.399461	-1.123133	2.223557
H	-4.607844	0.080029	1.240833
H	-3.707310	-1.393071	1.779492
H	-2.471992	0.236941	-0.582190
H	-2.005148	-4.002494	-0.919869
H	-0.126016	0.448411	0.038533
H	0.336491	-3.800550	-0.318938
H	2.109519	-3.501550	1.071922
H	2.519779	-3.323990	-0.637064
H	3.568345	-2.642498	0.598635
H	2.919015	-0.694564	1.954153
H	1.390605	0.141877	1.703726
H	1.406301	-1.462390	2.435447
H	2.422477	-1.036749	-1.745841
H	1.986572	0.395490	-0.815358
H	3.506046	-0.431928	-0.492179
H	3.814054	3.306927	-1.230681

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	1.458389
N1	H52	1.015462
N1	C5	1.458238
C2	C3	1.408589
C2	H21	1.084292
C2	H22	1.082868
C2	C9	1.632831
C3	H23	1.085970
C3	C10	1.452329
C4	H24	1.094804
C4	H25	1.091509
C4	C6	1.523870
C5	H26	1.091508
C5	H27	1.094774
C5	C7	1.524087
C6	H28	1.095372
C6	H29	1.093248
C6	C8	1.524933
C7	H31	1.095820
C7	H30	1.093228
C7	C8	1.525044
C8	H33	1.095440
C8	H32	1.093479
C9	C11	1.491270
C9	H35	1.090741
C9	H34	1.098539
C10	H37	1.088776
C10	H36	1.101142
C10	H38	1.085920
C11	C15	1.390129
C11	C14	1.392180
C12	C20	1.533549
C12	C18	1.527361
C12	C19	1.533769
C12	C13	1.524228
C13	C17	1.394293
C13	C16	1.396691
C14	C16	1.385391
C14	H39	1.083576
C15	C17	1.387104
C15	H40	1.083943
C16	H41	1.083894
C17	H42	1.081173
C18	H45	1.091154
C18	H44	1.091415
C18	H43	1.091551
C19	H46	1.091944
C19	H47	1.091006
C19	H48	1.091709
C20	H50	1.090746
C20	H49	1.091673
C20	H51	1.092019

Solvation input


CPCM Dielectric	-0.11336269Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-797.91191219	Eh
Nuclear Repulsion	1554.54106979	Eh
Electronic Energy	-2352.45298198	Eh
One Electron Energy	-4145.91725028	Eh
Two Electron Energy	1793.46426829	Eh
Potential Energy	-1591.73448706	Eh
Kinetic Energy	793.82257487	Eh
Virial Ratio	2.00515145

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.56846	-14.52690	-8.95844
y	6.17274	-10.06132	-3.88858
z	5.19662	-4.88054	0.31608
μ [Debye]			24.83618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.91191219	Eh
Dispersion correction	-0.02435551	Eh
Final Single Point Energy	-797.9362677	Eh
CPCM Dielectric	-0.11336269	Eh
Nuclear Repulsion	1554.54106979	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License