fenpropidin_CONF90_water

Title:	fenpropidin_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437527
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_CONF90_water
N	2.468551	-1.956889	-0.274115
C	1.751273	-0.828497	0.296812
C	2.240200	0.543628	-0.163117
C	3.798306	-2.083953	0.305037
C	1.715520	-3.185240	-0.065298
C	4.577680	-3.236448	-0.308505
C	2.400884	-4.384839	-0.698890
C	3.816328	-4.546456	-0.161949
C	1.560929	1.659982	0.653282
C	2.060602	0.736558	-1.662961
C	0.064532	1.726718	0.524569
C	-4.273796	1.839761	0.047145
C	-2.763322	1.796298	0.245826
C	-0.545156	2.440277	-0.507339
C	-0.769255	1.068017	1.420973
C	-1.923307	2.471389	-0.643622
C	-2.152694	1.100631	1.285571
C	-5.021342	1.051844	1.121425
C	-4.614918	1.233622	-1.319770
C	-4.758710	3.293457	0.090603
H	1.773106	-0.869681	1.401021
H	0.700104	-0.929592	0.011263
H	3.307340	0.637055	0.062085
H	3.734951	-2.232986	1.398566
H	4.350447	-1.155312	0.153053
H	0.719646	-3.059510	-0.496621
H	1.566640	-3.383922	1.011458
H	4.760439	-3.029047	-1.366880
H	5.555466	-3.300693	0.173633
H	1.806907	-5.280097	-0.502710
H	2.428930	-4.256314	-1.784886
H	4.336669	-5.358050	-0.675195
H	3.771522	-4.821619	0.897150
H	1.993296	2.614850	0.343528
H	1.825762	1.527250	1.705638
H	2.334859	1.748259	-1.966755
H	1.026485	0.567648	-1.970069
H	2.685166	0.047879	-2.229835
H	0.068673	2.981900	-1.217675
H	-0.335336	0.514451	2.246004
H	-2.347610	3.037029	-1.464703
H	-2.748476	0.568369	2.014867
H	-4.844570	1.449889	2.122290
H	-6.095214	1.104634	0.935078
H	-4.743916	-0.003814	1.124787
H	-4.156517	1.789109	-2.139130
H	-4.276560	0.197996	-1.388910
H	-5.694873	1.242347	-1.481773
H	-4.293568	3.904098	-0.684398
H	-5.839125	3.338845	-0.062058
H	-4.539936	3.755314	1.055232

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	1.455957
N1	C2	1.453862
N1	C5	1.455852
C2	H21	1.105192
C2	C3	1.527518
C2	H22	1.093945
C3	C10	1.522829
C3	H23	1.094638
C3	C9	1.540832
C4	H25	1.091024
C4	H24	1.105455
C4	C6	1.520560
C5	H27	1.105008
C5	C7	1.519934
C5	H26	1.092526
C6	C8	1.522254
C6	H28	1.093880
C6	H29	1.092085
C7	C8	1.522468
C7	H31	1.093934
C7	H30	1.092146
C8	H33	1.095177
C8	H32	1.092182
C9	H34	1.093006
C9	H35	1.093255
C9	C11	1.503404
C10	H37	1.091899
C10	H36	1.091351
C10	H38	1.088901
C11	C14	1.394891
C11	C15	1.390190
C12	C13	1.524105
C12	C20	1.533057
C12	C18	1.527650
C12	C19	1.533697
C13	C16	1.397316
C13	C17	1.392081
C14	C16	1.385222
C14	H39	1.083844
C15	C17	1.390432
C15	H40	1.084157
C16	H41	1.083585
C17	H42	1.081726
C18	H43	1.091521
C18	H45	1.091508
C18	H44	1.091198
C19	H47	1.091690
C19	H48	1.092073
C19	H46	1.090893
C20	H50	1.092091
C20	H51	1.091642
C20	H49	1.090810

Solvation input


CPCM Dielectric	-0.01324580Eh
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	-797.53182478	Eh
Nuclear Repulsion	1575.73072952	Eh
Electronic Energy	-2373.26255431	Eh
One Electron Energy	-4206.94385694	Eh
Two Electron Energy	1833.68130263	Eh
Potential Energy	-1591.05067791	Eh
Kinetic Energy	793.51885313	Eh
Virial Ratio	2.00505719
Dispersion correction	-0.023726067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01238	1.02921	0.01683
y	-6.06948	5.94714	-0.12234
z	-2.48722	2.83386	0.34664
μ [Debye]			0.93534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.53182478	Eh
Final Single Point Energy	-797.55555085
CPCM Dielectric	-0.0132458	Eh
Nuclear Repulsion	1575.73072952	Eh
Dispersion correction	-0.023726067	Eh

Report data

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