fenpropidin_CONF80_octanol

Title:	fenpropidin_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437567
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_CONF80_octanol
N	3.256871	-1.962773	0.121022
C	2.887695	-0.591056	-0.172888
C	1.395303	-0.304123	0.005349
C	2.908718	-2.867402	-0.960487
C	4.660749	-2.097208	0.467141
C	3.148693	-4.317542	-0.570802
C	4.979160	-3.511016	0.928855
C	4.591495	-4.533529	-0.131562
C	1.098426	1.125772	-0.472375
C	0.967032	-0.523806	1.449773
C	-0.355548	1.489981	-0.370599
C	-4.611735	2.351939	0.080603
C	-3.128771	2.052535	-0.113227
C	-1.283020	0.990409	-1.278085
C	-0.838047	2.293437	0.659794
C	-2.639641	1.264674	-1.152903
C	-2.191016	2.566934	0.784816
C	-5.056068	1.815539	1.447342
C	-5.480617	1.700256	-0.994023
C	-4.842379	3.867241	0.031854
H	3.200223	-0.299954	-1.191409
H	3.438157	0.063662	0.510953
H	0.820720	-0.985525	-0.632489
H	3.489533	-2.633664	-1.872398
H	1.857650	-2.732406	-1.223162
H	4.893375	-1.389233	1.266280
H	5.316277	-1.837555	-0.384294
H	2.467282	-4.587908	0.241522
H	2.903043	-4.962433	-1.417924
H	6.043506	-3.583123	1.163970
H	4.434917	-3.714571	1.855967
H	4.730772	-5.549687	0.245578
H	5.253951	-4.427460	-0.997369
H	1.429362	1.225851	-1.510572
H	1.696336	1.830846	0.113797
H	1.221430	-1.529500	1.783519
H	-0.108110	-0.397389	1.580998
H	1.466800	0.182372	2.119129
H	-0.945428	0.369130	-2.100683
H	-0.145270	2.708336	1.383456
H	-3.314022	0.844914	-1.887515
H	-2.516132	3.192112	1.608264
H	-4.507102	2.279094	2.268514
H	-6.117584	2.014635	1.611130
H	-4.906366	0.736151	1.517538
H	-5.389478	0.612217	-0.994789
H	-6.530799	1.935710	-0.811608
H	-5.238644	2.059613	-1.996221
H	-5.899688	4.098374	0.180651
H	-4.282953	4.394366	0.806281
H	-4.545452	4.283369	-0.932999

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	1.452152
N1	C2	1.450614
N1	C4	1.452317
C2	H21	1.104445
C2	C3	1.530141
C2	H22	1.095127
C3	C10	1.522510
C3	C9	1.536540
C3	H23	1.096034
C4	C6	1.520641
C4	H25	1.091772
C4	H24	1.106147
C5	H26	1.092688
C5	H27	1.105476
C5	C7	1.520993
C6	C8	1.523568
C6	H29	1.092632
C6	H28	1.094207
C7	C8	1.523253
C7	H30	1.092388
C7	H31	1.094153
C8	H32	1.092799
C8	H33	1.095317
C9	H35	1.094634
C9	H34	1.094252
C9	C11	1.502347
C10	H38	1.093843
C10	H36	1.089736
C10	H37	1.090473
C11	C14	1.390434
C11	C15	1.392859
C12	C13	1.525252
C12	C20	1.533530
C12	C18	1.533992
C12	C19	1.527896
C13	C17	1.396593
C13	C16	1.393162
C14	C16	1.389717
C14	H39	1.084723
C15	H40	1.084328
C15	C17	1.385986
C16	H41	1.081963
C17	H42	1.083796
C18	H44	1.092374
C18	H45	1.091978
C18	H43	1.091133
C19	H47	1.091603
C19	H46	1.091850
C19	H48	1.091828
C20	H49	1.092458
C20	H51	1.091911
C20	H50	1.091126

Solvation input


CPCM Dielectric	-0.01129679Eh
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	-797.54696716	Eh
Nuclear Repulsion	1542.24067798	Eh
Electronic Energy	-2339.78764514	Eh
One Electron Energy	-4139.87053117	Eh
Two Electron Energy	1800.08288603	Eh
Potential Energy	-1591.04300836	Eh
Kinetic Energy	793.49604120	Eh
Virial Ratio	2.00510516
Dispersion correction	-0.023062104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18678	-0.01163	0.17515
y	-5.44854	5.41847	-0.03006
z	2.19673	-2.44018	-0.24346
μ [Debye]			0.76614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.54696716	Eh
Final Single Point Energy	-797.57002927
CPCM Dielectric	-0.01129679	Eh
Nuclear Repulsion	1542.24067798	Eh
Dispersion correction	-0.023062104	Eh

Report data

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