fenpropidin_CONF66_water

Title:	fenpropidin_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437540
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_CONF66_water
N	2.745988	-1.684832	-0.272700
C	2.115909	-0.398428	-0.522808
C	2.307061	0.647585	0.573760
C	2.075867	-2.396483	0.805979
C	2.729780	-2.483913	-1.489630
C	2.721940	-3.742562	1.092355
C	3.414303	-3.827016	-1.300163
C	2.769740	-4.604145	-0.161060
C	1.599243	1.952594	0.175683
C	3.779584	0.922174	0.847089
C	0.102150	1.846030	0.098937
C	-4.248054	1.514711	-0.026374
C	-2.727499	1.629850	-0.013251
C	-0.576688	1.869955	-1.112065
C	-0.660176	1.710882	1.259711
C	-1.963473	1.764323	-1.168302
C	-2.039074	1.604998	1.203968
C	-4.659474	0.184133	0.615108
C	-4.822356	1.561115	-1.440853
C	-4.852081	2.672764	0.777141
H	1.037853	-0.528071	-0.720608
H	2.545618	0.008899	-1.444528
H	1.844041	0.298511	1.503097
H	1.007947	-2.553216	0.566757
H	2.102885	-1.787959	1.711080
H	3.232568	-1.921531	-2.280032
H	1.695516	-2.655610	-1.839639
H	3.734991	-3.586432	1.474266
H	2.160878	-4.242720	1.884912
H	3.359234	-4.389667	-2.234707
H	4.475836	-3.669461	-1.088225
H	3.309458	-5.534063	0.029447
H	1.750761	-4.884460	-0.447248
H	1.994888	2.297442	-0.784676
H	1.863068	2.718501	0.910514
H	4.298116	1.227417	-0.065176
H	4.293157	0.047079	1.242406
H	3.897399	1.725093	1.576985
H	-0.017054	1.974115	-2.034702
H	-0.166632	1.693500	2.225178
H	-2.438232	1.792702	-2.139941
H	-2.587595	1.505997	2.133257
H	-4.321013	0.103933	1.649182
H	-5.747054	0.083619	0.618667
H	-4.249398	-0.663950	0.063528
H	-4.453452	0.743160	-2.062305
H	-5.909114	1.471501	-1.398376
H	-4.593749	2.499941	-1.948748
H	-4.513796	2.672541	1.814274
H	-4.588020	3.637869	0.340497
H	-5.941842	2.600824	0.788773

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	C2	1.454094
N1	C5	1.455923
N1	C4	1.455698
C2	H22	1.095506
C2	C3	1.527463
C2	H21	1.103692
C3	C9	1.537049
C3	C10	1.522640
C3	H23	1.095403
C4	C6	1.520313
C4	H25	1.090981
C4	H24	1.105552
C5	H26	1.092614
C5	H27	1.105300
C5	C7	1.519340
C6	C8	1.521729
C6	H28	1.093849
C6	H29	1.092289
C7	C8	1.522152
C7	H30	1.092237
C7	H31	1.093889
C8	H32	1.091941
C8	H33	1.094896
C9	H34	1.094415
C9	H35	1.093706
C9	C11	1.502842
C10	H38	1.091470
C10	H37	1.088955
C10	H36	1.092829
C11	C14	1.388495
C11	C15	1.395279
C12	C13	1.524964
C12	C19	1.527327
C12	C18	1.533363
C12	C20	1.533484
C13	C16	1.391388
C13	C17	1.398631
C14	H39	1.084112
C14	C16	1.391939
C15	H40	1.084442
C15	C17	1.384080
C16	H41	1.081797
C17	H42	1.083630
C18	H43	1.091007
C18	H44	1.092221
C18	H45	1.091626
C19	H47	1.091274
C19	H46	1.091487
C19	H48	1.091610
C20	H50	1.091702
C20	H49	1.090909
C20	H51	1.092195

Solvation input


CPCM Dielectric	-0.01348859Eh
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	-797.53333371	Eh
Nuclear Repulsion	1576.89585613	Eh
Electronic Energy	-2374.42918984	Eh
One Electron Energy	-4209.21832347	Eh
Two Electron Energy	1834.78913362	Eh
Potential Energy	-1591.04657142	Eh
Kinetic Energy	793.51323770	Eh
Virial Ratio	2.00506620
Dispersion correction	-0.023294116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09534	0.65804	-0.43730
y	-6.67978	6.52596	-0.15382
z	0.16632	-0.17175	-0.00544
μ [Debye]			1.17836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.53333371	Eh
Final Single Point Energy	-797.55662783
CPCM Dielectric	-0.01348859	Eh
Nuclear Repulsion	1576.89585613	Eh
Dispersion correction	-0.023294116	Eh

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