fenpropidin_CONF32_octanol

Title:	fenpropidin_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437574
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_CONF32_octanol
N	2.168378	-1.552495	-0.034861
C	2.324016	-0.373452	-0.861712
C	2.692594	0.901312	-0.103523
C	1.420673	-2.591618	-0.718898
C	3.432114	-2.059352	0.467543
C	1.124626	-3.762080	0.204423
C	3.221832	-3.210725	1.439108
C	2.409339	-4.325649	0.795240
C	1.733902	1.207415	1.061751
C	2.794715	2.056700	-1.091605
C	0.283482	1.309837	0.679737
C	-3.913101	1.501920	-0.525294
C	-2.447300	1.467758	-0.102674
C	-0.554048	0.194552	0.731739
C	-0.280046	2.505617	0.249491
C	-1.882367	0.272298	0.350486
C	-1.615530	2.583469	-0.135075
C	-4.793670	1.123044	0.672270
C	-4.138321	0.493562	-1.658841
C	-4.341896	2.880387	-1.023309
H	1.374384	-0.199599	-1.377449
H	3.071606	-0.533835	-1.659786
H	3.684155	0.776448	0.344677
H	1.961480	-2.961017	-1.610031
H	0.482993	-2.162380	-1.081960
H	3.969472	-1.254169	0.972788
H	4.083773	-2.397563	-0.360069
H	0.462409	-3.425958	1.009147
H	0.581595	-4.531446	-0.350118
H	4.193928	-3.582475	1.772363
H	2.703006	-2.839813	2.328847
H	2.188958	-5.113049	1.520119
H	3.000036	-4.790855	-0.001881
H	2.057014	2.144213	1.525388
H	1.850581	0.433881	1.823607
H	1.848152	2.243803	-1.603318
H	3.542386	1.848921	-1.860268
H	3.090209	2.981981	-0.593379
H	-0.152703	-0.751536	1.074119
H	0.327820	3.402943	0.216238
H	-2.487704	-0.624791	0.411026
H	-1.996190	3.542106	-0.462255
H	-5.849663	1.132754	0.391695
H	-4.566473	0.123967	1.047977
H	-4.663849	1.824801	1.498845
H	-5.183711	0.502652	-1.976776
H	-3.525620	0.731285	-2.530903
H	-3.901011	-0.527613	-1.356260
H	-3.762973	3.204686	-1.890535
H	-5.390061	2.852670	-1.327709
H	-4.251161	3.647869	-0.251912

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	1.451324
N1	C4	1.451463
N1	C2	1.448464
C2	H21	1.094537
C2	H22	1.105231
C2	C3	1.528307
C3	H23	1.095293
C3	C9	1.539692
C3	C10	1.523698
C4	H24	1.105914
C4	C6	1.519917
C4	H25	1.093299
C5	H26	1.091946
C5	C7	1.521124
C5	H27	1.106340
C6	H29	1.092851
C6	C8	1.522223
C6	H28	1.095030
C7	H31	1.094711
C7	H30	1.092807
C7	C8	1.522421
C8	H32	1.092710
C8	H33	1.095783
C9	H34	1.094053
C9	H35	1.091968
C9	C11	1.503377
C10	H38	1.091646
C10	H37	1.092258
C10	H36	1.092172
C11	C15	1.390167
C11	C14	1.395715
C12	C20	1.527107
C12	C13	1.525892
C12	C19	1.533766
C12	C18	1.533984
C13	C17	1.392014
C13	C16	1.397722
C14	H39	1.083229
C14	C16	1.384135
C15	C17	1.391930
C15	H40	1.084343
C16	H41	1.083913
C17	H42	1.082097
C18	H43	1.092675
C18	H44	1.091297
C18	H45	1.092036
C19	H47	1.091974
C19	H46	1.092706
C19	H48	1.091178
C20	H51	1.091932
C20	H50	1.091823
C20	H49	1.091972

Solvation input


CPCM Dielectric	-0.00956196Eh
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	-797.54536037	Eh
Nuclear Repulsion	1622.14357434	Eh
Electronic Energy	-2419.68893471	Eh
One Electron Energy	-4299.82323334	Eh
Two Electron Energy	1880.13429863	Eh
Potential Energy	-1591.04139415	Eh
Kinetic Energy	793.49603378	Eh
Virial Ratio	2.00510315
Dispersion correction	-0.025470567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.03237	1.28547	0.25311
y	-4.04828	3.81259	-0.23570
z	-4.11984	3.86273	-0.25711
μ [Debye]			1.09539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.54536037	Eh
Final Single Point Energy	-797.57083094
CPCM Dielectric	-0.00956196	Eh
Nuclear Repulsion	1622.14357434	Eh
Dispersion correction	-0.025470567	Eh

Report data

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