fenpropidin_CONF89_water

Title:	fenpropidin_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437529
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_CONF89_water
N	2.490607	-1.965137	-0.258411
C	1.772632	-0.819132	0.276162
C	2.231541	0.541473	-0.242773
C	3.866614	-1.994676	0.215080
C	1.798465	-3.188108	0.122808
C	4.634177	-3.193657	-0.318948
C	2.479283	-4.430825	-0.425135
C	3.929086	-4.494979	0.031915
C	1.522798	1.674976	0.522957
C	2.063574	0.668611	-1.749710
C	0.023700	1.705348	0.406250
C	-4.328885	1.824761	0.059321
C	-2.811875	1.765568	0.201406
C	-0.614096	2.369421	-0.641650
C	-0.785829	1.077762	1.346520
C	-1.995955	2.395462	-0.742149
C	-2.172371	1.106300	1.247656
C	-4.738935	1.164165	-1.261983
C	-4.787023	3.288069	0.056281
C	-5.044391	1.102275	1.199454
H	1.818502	-0.813236	1.380612
H	0.717126	-0.946857	0.018013
H	3.293045	0.671377	-0.011326
H	3.900096	-2.009680	1.319188
H	4.376432	-1.082647	-0.096730
H	0.772579	-3.135198	-0.248977
H	1.726745	-3.277107	1.221718
H	4.734206	-3.108125	-1.404630
H	5.645169	-3.176128	0.092983
H	1.927151	-5.312757	-0.094199
H	2.435291	-4.421337	-1.517726
H	4.441940	-5.348111	-0.417034
H	3.960364	-4.644102	1.116025
H	1.931011	2.625010	0.168899
H	1.795515	1.596746	1.578660
H	2.342555	1.666034	-2.093726
H	1.032012	0.488281	-2.058198
H	2.692789	-0.044828	-2.280503
H	-0.020239	2.883072	-1.388808
H	-0.329857	0.561151	2.183544
H	-2.442109	2.928024	-1.573736
H	-2.747898	0.604616	2.013903
H	-5.823694	1.198680	-1.383917
H	-4.296356	1.664543	-2.124354
H	-4.434529	0.116333	-1.291652
H	-5.872961	3.345875	-0.042987
H	-4.511522	3.791441	0.984802
H	-4.352941	3.852459	-0.770123
H	-4.788155	0.042170	1.240625
H	-4.817354	1.541815	2.172406
H	-6.124106	1.169740	1.056644

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	1.455494
N1	C2	1.454161
N1	C5	1.456038
C2	H21	1.105418
C2	C3	1.526806
C2	H22	1.094097
C3	H23	1.094182
C3	C10	1.521590
C3	C9	1.540613
C4	H25	1.090384
C4	H24	1.104717
C4	C6	1.520491
C5	H27	1.104838
C5	C7	1.519243
C5	H26	1.092459
C6	C8	1.521084
C6	H28	1.093630
C6	H29	1.091833
C7	C8	1.521492
C7	H31	1.093517
C7	H30	1.091866
C8	H33	1.094765
C8	H32	1.091975
C9	H35	1.093162
C9	H34	1.092959
C9	C11	1.503941
C10	H37	1.091698
C10	H36	1.091343
C10	H38	1.089334
C11	C14	1.394945
C11	C15	1.390435
C12	C13	1.524799
C12	C19	1.533353
C12	C20	1.527690
C12	C18	1.533092
C13	C16	1.397422
C13	C17	1.392206
C14	C16	1.385753
C14	H39	1.083858
C15	C17	1.390355
C15	H40	1.084162
C16	H41	1.083611
C17	H42	1.081690
C18	H45	1.091556
C18	H43	1.092136
C18	H44	1.090843
C19	H46	1.091997
C19	H47	1.091529
C19	H48	1.090829
C20	H50	1.091502
C20	H49	1.091409
C20	H51	1.091206

Solvation input


CPCM Dielectric	-0.01336517Eh
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	-797.53206671	Eh
Nuclear Repulsion	1573.25012133	Eh
Electronic Energy	-2370.78218803	Eh
One Electron Energy	-4201.97462970	Eh
Two Electron Energy	1831.19244167	Eh
Potential Energy	-1591.05757825	Eh
Kinetic Energy	793.52551155	Eh
Virial Ratio	2.00504906
Dispersion correction	-0.023663779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76548	0.82262	0.05714
y	-5.81885	5.75655	-0.06229
z	-1.87426	2.25182	0.37756
μ [Debye]			0.98344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.53206671	Eh
Final Single Point Energy	-797.55573048
CPCM Dielectric	-0.01336517	Eh
Nuclear Repulsion	1573.25012133	Eh
Dispersion correction	-0.023663779	Eh

Report data

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