fenpropidin_CONF25_water

Title:	fenpropidin_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437552
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_CONF25_water
N	2.231692	-1.637191	0.137887
C	2.294088	-0.546330	-0.816405
C	2.614101	0.821031	-0.215126
C	1.536795	-2.782343	-0.425863
C	3.547259	-2.018344	0.623117
C	1.361432	-3.891501	0.598555
C	3.460136	-3.100399	1.689023
C	2.706230	-4.317460	1.170974
C	1.652240	1.223861	0.916648
C	2.657764	1.860228	-1.328518
C	0.204394	1.310204	0.519930
C	-4.000749	1.610710	-0.626475
C	-2.534444	1.476682	-0.229725
C	-0.638848	0.206460	0.598248
C	-0.350712	2.503017	0.056841
C	-1.977826	0.287329	0.233191
C	-1.684913	2.583303	-0.309874
C	-4.667654	2.673480	0.255270
C	-4.768107	0.300630	-0.459486
C	-4.095560	2.039901	-2.095299
H	1.322206	-0.481308	-1.315090
H	3.026440	-0.755994	-1.616410
H	3.612336	0.788632	0.233611
H	2.073425	-3.185789	-1.304134
H	0.558713	-2.452586	-0.785002
H	4.048689	-1.141599	1.037024
H	4.183724	-2.379354	-0.205710
H	0.710023	-3.540018	1.404403
H	0.854183	-4.736912	0.128645
H	4.469839	-3.374246	2.002698
H	2.953033	-2.699069	2.571346
H	2.575026	-5.059121	1.961819
H	3.296383	-4.798164	0.383596
H	1.976760	2.193745	1.303286
H	1.760856	0.515229	1.739121
H	2.905126	2.848886	-0.938407
H	1.701319	1.940098	-1.849078
H	3.413439	1.603146	-2.073044
H	-0.247167	-0.736785	0.958729
H	0.269839	3.389486	-0.009214
H	-2.584097	-0.604314	0.321568
H	-2.068006	3.534421	-0.660700
H	-4.202957	3.653426	0.138459
H	-5.722623	2.778638	-0.007106
H	-4.613515	2.402071	1.311239
H	-5.808654	0.444414	-0.755220
H	-4.361337	-0.498482	-1.081840
H	-4.769497	-0.046446	0.575401
H	-3.610303	3.000499	-2.274041
H	-3.630884	1.303823	-2.754052
H	-5.140706	2.140517	-2.395975

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	1.453080
N1	C4	1.453296
N1	C2	1.450705
C2	C3	1.527619
C2	H21	1.094289
C2	H22	1.104675
C3	H23	1.094937
C3	C9	1.538948
C3	C10	1.523640
C4	H24	1.105486
C4	C6	1.520005
C4	H25	1.092870
C5	H26	1.091528
C5	C7	1.521377
C5	H27	1.105608
C6	H29	1.092171
C6	C8	1.522362
C6	H28	1.094196
C7	H31	1.093944
C7	H30	1.092192
C7	C8	1.522494
C8	H32	1.092113
C8	H33	1.095135
C9	H34	1.093379
C9	H35	1.091063
C9	C11	1.503695
C10	H36	1.091247
C10	H37	1.091856
C10	H38	1.091538
C11	C14	1.391201
C11	C15	1.394775
C12	C13	1.524934
C12	C20	1.533179
C12	C18	1.533531
C12	C19	1.527427
C13	C17	1.397404
C13	C16	1.392363
C14	H39	1.083084
C14	C16	1.390204
C15	H40	1.084101
C15	C17	1.386008
C16	H41	1.081851
C17	H42	1.083727
C18	H45	1.091634
C18	H44	1.092181
C18	H43	1.090817
C19	H46	1.091270
C19	H47	1.091497
C19	H48	1.091538
C20	H49	1.090950
C20	H51	1.092181
C20	H50	1.091646

Solvation input


CPCM Dielectric	-0.01138289Eh
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	-797.53055442	Eh
Nuclear Repulsion	1610.71213874	Eh
Electronic Energy	-2408.24269316	Eh
One Electron Energy	-4277.02817815	Eh
Two Electron Energy	1868.78548499	Eh
Potential Energy	-1591.04513580	Eh
Kinetic Energy	793.51458138	Eh
Virial Ratio	2.00506099
Dispersion correction	-0.025026216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75434	1.02845	0.27412
y	-3.71705	3.54148	-0.17558
z	-3.68841	3.40314	-0.28527
μ [Debye]			1.10017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.53055442	Eh
Final Single Point Energy	-797.55558064
CPCM Dielectric	-0.01138289	Eh
Nuclear Repulsion	1610.71213874	Eh
Dispersion correction	-0.025026216	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License