fenpropidin_CONF33_water

Title:	fenpropidin_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437547
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_CONF33_water
N	2.963995	-1.858215	-0.307994
C	3.200399	-0.447494	-0.049068
C	1.942874	0.364988	0.255798
C	4.132169	-2.466357	-0.928762
C	2.631790	-2.572830	0.916347
C	3.889286	-3.924888	-1.281564
C	2.315079	-4.035002	0.648792
C	3.478319	-4.722790	-0.051775
C	1.022606	0.445006	-0.970884
C	2.336131	1.754049	0.740599
C	-0.360716	0.920914	-0.634812
C	-4.360852	2.289930	0.446071
C	-2.968579	1.788706	0.080034
C	-1.283493	0.049998	-0.065009
C	-0.766181	2.236982	-0.843689
C	-2.559045	0.472877	0.285304
C	-2.040206	2.659419	-0.494790
C	-5.213892	1.203517	1.098791
C	-5.076185	2.765072	-0.824125
C	-4.239477	3.459679	1.429604
H	3.676201	-0.014652	-0.935186
H	3.920416	-0.316039	0.777444
H	1.388651	-0.123667	1.063783
H	5.013777	-2.397239	-0.266487
H	4.379861	-1.905553	-1.833066
H	1.771488	-2.101017	1.393094
H	3.464360	-2.510319	1.640774
H	3.105871	-3.986903	-2.042428
H	4.796068	-4.339245	-1.727622
H	2.085449	-4.528275	1.595858
H	1.414793	-4.104519	0.031124
H	3.215352	-5.746927	-0.325421
H	4.327046	-4.788848	0.636830
H	0.954253	-0.541711	-1.431153
H	1.478438	1.107366	-1.713546
H	2.940073	1.701433	1.647956
H	1.461139	2.364078	0.968343
H	2.919284	2.284537	-0.016079
H	-1.004316	-0.983693	0.107968
H	-0.075474	2.944073	-1.288835
H	-3.234911	-0.249810	0.722126
H	-2.309906	3.692539	-0.679804
H	-6.195866	1.608874	1.348174
H	-5.373013	0.351037	0.436258
H	-4.770065	0.832323	2.024458
H	-6.077822	3.129060	-0.585706
H	-4.540561	3.579010	-1.314942
H	-5.180686	1.952549	-1.545551
H	-3.685894	4.298395	1.005415
H	-5.229564	3.828303	1.706120
H	-3.730908	3.154974	2.346232

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	1.453638
N1	C4	1.455960
N1	C5	1.456038
C2	C3	1.527887
C2	H21	1.094963
C2	H22	1.104005
C3	H23	1.094891
C3	C10	1.522883
C3	C9	1.535593
C4	H24	1.104816
C4	C6	1.520123
C4	H25	1.092528
C5	H27	1.105385
C5	C7	1.519815
C5	H26	1.090878
C6	H29	1.092206
C6	C8	1.522472
C6	H28	1.093846
C7	H31	1.094012
C7	H30	1.092237
C7	C8	1.522161
C8	H32	1.092195
C8	H33	1.094933
C9	C11	1.501004
C9	H34	1.090931
C9	H35	1.094555
C10	H36	1.091243
C10	H37	1.090694
C10	H38	1.092724
C11	C14	1.390930
C11	C15	1.392863
C12	C20	1.533095
C12	C19	1.533251
C12	C18	1.527748
C12	C13	1.524347
C13	C16	1.393291
C13	C17	1.396582
C14	C16	1.388733
C14	H39	1.084610
C15	C17	1.386839
C15	H40	1.084070
C16	H41	1.081612
C17	H42	1.083654
C18	H45	1.091617
C18	H43	1.091228
C18	H44	1.091326
C19	H48	1.091590
C19	H46	1.092066
C19	H47	1.091004
C20	H49	1.090796
C20	H51	1.091648
C20	H50	1.092070

Solvation input


CPCM Dielectric	-0.01280586Eh
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	-797.53320919	Eh
Nuclear Repulsion	1559.77490193	Eh
Electronic Energy	-2357.30811112	Eh
One Electron Energy	-4175.02905858	Eh
Two Electron Energy	1817.72094746	Eh
Potential Energy	-1591.05804852	Eh
Kinetic Energy	793.52483933	Eh
Virial Ratio	2.00505135
Dispersion correction	-0.023199458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.35919	-1.03062	0.32858
y	-1.60967	1.57271	-0.03695
z	3.88070	-3.55672	0.32399
μ [Debye]			1.17665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.53320919	Eh
Final Single Point Energy	-797.55640865
CPCM Dielectric	-0.01280586	Eh
Nuclear Repulsion	1559.77490193	Eh
Dispersion correction	-0.023199458	Eh

Report data

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