fenpropidin_CONF274_water

Title:	fenpropidin_CONF274_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465540
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_CONF274_water
N	2.792796	3.214141	1.212615
C	-4.748385	-3.251751	-0.231013
C	-4.253828	-1.934151	-0.285977
C	1.374353	3.113100	0.890622
C	3.355763	4.466987	0.723621
C	1.049939	3.321234	-0.584002
C	3.114797	4.722079	-0.759514
C	1.627154	4.640955	-1.083463
C	-3.655542	-1.228906	0.863285
C	-6.112896	-2.451609	0.030332
C	-2.174833	-1.323161	0.549308
C	2.061856	-1.644668	-0.356593
C	0.575933	-1.505782	-0.048160
C	-1.506895	-0.261548	-0.045804
C	-1.464972	-2.490306	0.823154
C	-0.150697	-0.351257	-0.331042
C	-0.115165	-2.574101	0.531512
C	2.660135	-0.356685	-0.918400
C	2.250386	-2.758993	-1.393403
C	2.821493	-2.007851	0.925294
H	-4.493924	-3.846215	0.637917
H	-4.802095	-3.801571	-1.161090
H	-4.255849	-1.423389	-1.244393
H	0.838434	3.860952	1.484211
H	1.008574	2.139229	1.223162
H	4.425206	4.477728	0.941302
H	2.916663	5.284933	1.303915
H	1.473746	2.495452	-1.166369
H	-0.032686	3.287614	-0.733669
H	3.520898	5.697697	-1.039114
H	3.659096	3.974044	-1.346747
H	1.459299	4.752839	-2.157047
H	1.104768	5.472597	-0.598066
H	-3.897341	-1.720765	1.805046
H	-3.971596	-0.187770	0.893201
H	-6.827756	-2.841460	-0.688252
H	-6.119982	-1.364297	-0.153700
H	-6.391209	-2.586375	1.068787
H	-2.042603	0.651552	-0.276004
H	-1.968566	-3.335981	1.276521
H	0.331799	0.505884	-0.779948
H	0.405152	-3.495049	0.763413
H	3.722922	-0.503290	-1.117289
H	2.192333	-0.058073	-1.858118
H	2.572394	0.475615	-0.217263
H	1.723734	-2.528037	-2.321308
H	3.309111	-2.878523	-1.632634
H	1.884620	-3.721029	-1.031977
H	3.888170	-2.106779	0.714498
H	2.704086	-1.235925	1.688125
H	2.485387	-2.953699	1.351687
H	3.269171	2.457416	0.731377

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	C5	1.457968
N1	C4	1.458036
N1	H52	1.015458
C2	C3	1.408431
C2	H22	1.081772
C2	C10	1.603253
C2	H21	1.083133
C3	H23	1.086022
C3	C9	1.475168
C4	H24	1.094915
C4	H25	1.092155
C4	C6	1.524165
C5	H27	1.094799
C5	H26	1.091425
C5	C7	1.524082
C6	H29	1.093438
C6	C8	1.524566
C6	H28	1.095755
C7	H30	1.093126
C7	H31	1.095746
C7	C8	1.524666
C8	H33	1.095503
C8	H32	1.092372
C9	C11	1.516563
C9	H35	1.088462
C9	H34	1.089636
C10	H36	1.085989
C10	H38	1.083517
C10	H37	1.102799
C11	C14	1.388280
C11	C15	1.393241
C12	C18	1.527241
C12	C20	1.533683
C12	C19	1.533701
C12	C13	1.523938
C13	C17	1.398192
C13	C16	1.393177
C14	C16	1.388770
C14	H39	1.083387
C15	C17	1.383494
C15	H40	1.083658
C16	H41	1.081208
C17	H42	1.082891
C18	H45	1.091794
C18	H43	1.091131
C18	H44	1.091365
C19	H47	1.091979
C19	H46	1.091655
C19	H48	1.090838
C20	H50	1.091588
C20	H49	1.091797
C20	H51	1.090599

Solvation input


CPCM Dielectric	-0.11214928Eh
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	-797.91124197	Eh
Nuclear Repulsion	1542.81815169	Eh
Electronic Energy	-2340.72939366	Eh
One Electron Energy	-4122.62791176	Eh
Two Electron Energy	1781.89851810	Eh
Potential Energy	-1591.74068101	Eh
Kinetic Energy	793.82943905	Eh
Virial Ratio	2.00514191

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.44844	-11.94956	-8.50112
y	4.28032	-8.34728	-4.06695
z	-3.94478	2.99658	-0.94820
μ [Debye]			24.07450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.91124197	Eh
Dispersion correction	-0.02301472	Eh
Final Single Point Energy	-797.93425669	Eh
CPCM Dielectric	-0.11214928	Eh
Nuclear Repulsion	1542.81815169	Eh

Report data

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