fenpropidin_CONF78_water

Title:	fenpropidin_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437535
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_CONF78_water
N	3.293835	-1.967205	0.158440
C	2.856128	-0.603993	-0.082565
C	1.352463	-0.362697	0.053915
C	2.807024	-2.873569	-0.869929
C	4.745778	-2.020523	0.235413
C	3.231023	-4.309841	-0.607946
C	5.246308	-3.419872	0.552571
C	4.743339	-4.418668	-0.479656
C	1.087078	1.132094	-0.186032
C	0.822101	-0.818504	1.405054
C	-0.369083	1.494149	-0.129323
C	-4.642817	2.357192	0.072445
C	-3.145150	2.075142	0.023600
C	-1.246939	1.100401	-1.139159
C	-0.904393	2.186950	0.948462
C	-2.600265	1.383273	-1.063138
C	-2.264091	2.472915	1.024130
C	-5.406110	1.027702	0.042374
C	-5.043233	3.201372	-1.143267
C	-5.050146	3.113681	1.335394
H	3.179779	-0.254084	-1.079656
H	3.364797	0.038859	0.643923
H	0.823791	-0.914995	-0.730486
H	3.169078	-2.565899	-1.868315
H	1.717667	-2.824857	-0.908567
H	5.077816	-1.324708	1.009762
H	5.208631	-1.680630	-0.708715
H	2.754465	-4.666472	0.309921
H	2.863364	-4.942048	-1.419245
H	6.338032	-3.410212	0.584367
H	4.904012	-3.712741	1.549355
H	5.037960	-5.435664	-0.212474
H	5.205165	-4.200685	-1.448223
H	1.497458	1.408247	-1.162124
H	1.636041	1.714616	0.560154
H	1.306415	-0.274328	2.220171
H	0.997765	-1.881361	1.565414
H	-0.252322	-0.652600	1.492047
H	-0.865984	0.560902	-1.999250
H	-0.251865	2.508390	1.752285
H	-3.242439	1.055002	-1.871907
H	-2.624108	3.013569	1.889164
H	-6.482930	1.204476	0.088572
H	-5.207582	0.461360	-0.868660
H	-5.136233	0.397760	0.892099
H	-6.115816	3.407072	-1.127623
H	-4.521356	4.160150	-1.147186
H	-4.821044	2.696905	-2.084661
H	-4.561345	4.086759	1.409373
H	-6.126892	3.291062	1.324217
H	-4.823175	2.552288	2.243644

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	1.454959
N1	C2	1.451901
N1	C4	1.454656
C2	H21	1.105159
C2	C3	1.529006
C2	H22	1.095348
C3	H23	1.095359
C3	C9	1.537011
C3	C10	1.521388
C4	H24	1.105676
C4	H25	1.091130
C4	C6	1.520292
C5	H26	1.092714
C5	H27	1.105051
C5	C7	1.519637
C6	C8	1.521644
C6	H29	1.092275
C6	H28	1.093971
C7	C8	1.521862
C7	H30	1.092230
C7	H31	1.093854
C8	H32	1.092002
C8	H33	1.094953
C9	H34	1.094270
C9	H35	1.094297
C9	C11	1.501567
C10	H38	1.090631
C10	H36	1.093208
C10	H37	1.089146
C11	C15	1.388579
C11	C14	1.394789
C12	C19	1.533274
C12	C20	1.527492
C12	C13	1.524777
C12	C18	1.533318
C13	C16	1.398779
C13	C17	1.391240
C14	H39	1.084409
C14	C16	1.384661
C15	C17	1.391503
C15	H40	1.084089
C16	H41	1.083631
C17	H42	1.081759
C18	H45	1.091647
C18	H43	1.092211
C18	H44	1.090935
C19	H46	1.092242
C19	H48	1.090907
C19	H47	1.091616
C20	H50	1.091316
C20	H49	1.091458
C20	H51	1.091602

Solvation input


CPCM Dielectric	-0.01339247Eh
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	-797.53340975	Eh
Nuclear Repulsion	1541.86180384	Eh
Electronic Energy	-2339.39521359	Eh
One Electron Energy	-4139.10610599	Eh
Two Electron Energy	1799.71089240	Eh
Potential Energy	-1591.05095975	Eh
Kinetic Energy	793.51755000	Eh
Virial Ratio	2.00506083
Dispersion correction	-0.023016135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01796	0.12878	0.11082
y	-5.68989	5.66343	-0.02646
z	0.52026	-0.93413	-0.41387
μ [Debye]			1.09110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.53340975	Eh
Final Single Point Energy	-797.55642589
CPCM Dielectric	-0.01339247	Eh
Nuclear Repulsion	1541.86180384	Eh
Dispersion correction	-0.023016135	Eh

Report data

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