fenpropidin_CONF2_octanol

Title:	fenpropidin_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437579
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_CONF2_octanol
N	1.925071	-1.024520	-0.313982
C	3.136950	-0.237900	-0.396162
C	3.113813	1.066845	0.404484
C	1.740555	-1.901553	-1.452201
C	1.800671	-1.744305	0.936428
C	0.365904	-2.552483	-1.424589
C	0.432689	-2.397813	1.066523
C	0.147067	-3.307672	-0.120799
C	2.125963	2.099289	-0.162187
C	4.517328	1.663984	0.425504
C	0.672230	1.730194	-0.065713
C	-3.490016	0.439441	0.203003
C	-2.048530	0.934954	0.135122
C	-0.099104	1.496579	-1.200878
C	0.043558	1.608248	1.167741
C	-1.424368	1.104803	-1.103081
C	-1.285775	1.213844	1.267078
C	-3.562424	-0.962226	-0.417541
C	-4.405451	1.386796	-0.580843
C	-4.006285	0.355554	1.638338
H	3.305090	0.021333	-1.446956
H	4.019751	-0.827895	-0.089203
H	2.830706	0.852749	1.440816
H	2.514606	-2.691344	-1.494548
H	1.848451	-1.313374	-2.367223
H	1.949658	-1.053022	1.768921
H	2.585251	-2.519426	1.032325
H	-0.397105	-1.775059	-1.532693
H	0.263812	-3.221213	-2.282690
H	0.386470	-2.956766	2.004229
H	-0.330784	-1.615503	1.124189
H	-0.870984	-3.701582	-0.069059
H	0.818353	-4.172961	-0.085058
H	2.384547	2.296360	-1.207624
H	2.286308	3.042383	0.370679
H	5.238226	0.976015	0.871097
H	4.548500	2.589879	1.002395
H	4.866120	1.895976	-0.584305
H	0.352079	1.596693	-2.181926
H	0.600464	1.806667	2.077334
H	-1.973576	0.914511	-2.017951
H	-1.717016	1.121172	2.255181
H	-3.256318	-0.962169	-1.464899
H	-2.920507	-1.666283	0.116929
H	-4.583501	-1.349136	-0.376374
H	-5.440121	1.038353	-0.540791
H	-4.380230	2.397069	-0.167356
H	-4.126895	1.452789	-1.633618
H	-5.038209	-0.000552	1.639128
H	-3.425305	-0.340069	2.247151
H	-3.998265	1.326822	2.137034

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	1.447127
N1	C4	1.448715
N1	C5	1.448134
C2	C3	1.530990
C2	H21	1.095281
C2	H22	1.105285
C3	C10	1.525409
C3	H23	1.095432
C3	C9	1.537174
C4	H25	1.093097
C4	C6	1.521229
C4	H24	1.106670
C5	H26	1.092298
C5	H27	1.107057
C5	C7	1.521635
C6	H28	1.094649
C6	H29	1.092685
C6	C8	1.522520
C7	H30	1.092638
C7	H31	1.094635
C7	C8	1.522878
C8	H32	1.092827
C8	H33	1.095731
C9	H34	1.094825
C9	H35	1.095026
C9	C11	1.502956
C10	H37	1.091355
C10	H36	1.091581
C10	H38	1.093248
C11	C15	1.389787
C11	C14	1.392168
C12	C13	1.525786
C12	C19	1.532944
C12	C20	1.527664
C12	C18	1.534597
C13	C17	1.393162
C13	C16	1.396987
C14	H39	1.084456
C14	C16	1.385416
C15	C17	1.390161
C15	H40	1.084838
C16	H41	1.083895
C17	H42	1.082083
C18	H43	1.091174
C18	H45	1.092700
C18	H44	1.092434
C19	H47	1.091906
C19	H48	1.091001
C19	H46	1.092501
C20	H50	1.091825
C20	H49	1.091641
C20	H51	1.091844

Solvation input


CPCM Dielectric	-0.01136519Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-797.54256022	Eh
Nuclear Repulsion	1692.04279669	Eh
Electronic Energy	-2489.58535691	Eh
One Electron Energy	-4440.04353167	Eh
Two Electron Energy	1950.45817476	Eh
Potential Energy	-1591.03652931	Eh
Kinetic Energy	793.49396910	Eh
Virial Ratio	2.00510223
Dispersion correction	-0.028764060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.39438	1.67489	0.28051
y	-6.71176	6.40060	-0.31117
z	0.50994	-0.49082	0.01912
μ [Debye]			1.06597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.54256022	Eh
Final Single Point Energy	-797.57132428
CPCM Dielectric	-0.01136519	Eh
Nuclear Repulsion	1692.04279669	Eh
Dispersion correction	-0.028764060	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License