fenpropidin_CONF79_octanol

Title:	fenpropidin_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437568
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_CONF79_octanol
N	3.295257	-1.924358	0.209785
C	2.878552	-0.572228	-0.111666
C	1.378730	-0.318078	0.044612
C	2.879941	-2.875908	-0.806490
C	4.729586	-1.995957	0.434974
C	3.240043	-4.302613	-0.424025
C	5.158882	-3.387027	0.873784
C	4.730699	-4.434106	-0.144906
C	1.074916	1.123258	-0.389581
C	0.917143	-0.591449	1.469339
C	-0.383746	1.470834	-0.303376
C	-4.656822	2.307947	-0.006207
C	-3.159239	2.035311	-0.089068
C	-0.877422	2.301887	0.693040
C	-1.303743	0.929436	-1.200986
C	-2.236587	2.578695	0.799368
C	-2.656288	1.204314	-1.094758
C	-5.123507	2.974132	-1.306205
C	-5.014837	3.227996	1.160135
C	-5.403312	0.981343	0.181028
H	3.190475	-0.291574	-1.134010
H	3.404356	0.110601	0.564466
H	0.827170	-0.981690	-0.630426
H	3.337657	-2.634628	-1.783987
H	1.799800	-2.806901	-0.947087
H	4.995616	-1.269207	1.206788
H	5.295202	-1.712305	-0.471626
H	2.670848	-4.592014	0.464390
H	2.934444	-4.975101	-1.228861
H	6.242148	-3.400714	1.015140
H	4.708761	-3.612141	1.845534
H	4.970323	-5.439330	0.208897
H	5.290301	-4.287141	-1.074833
H	1.425368	1.263712	-1.417049
H	1.652187	1.814629	0.232316
H	1.175513	-1.603998	1.778338
H	-0.162729	-0.482262	1.574716
H	1.389362	0.098921	2.174041
H	-0.192091	2.742764	1.408409
H	-0.957116	0.279466	-1.997155
H	-2.562469	3.231211	1.598359
H	-3.331173	0.758946	-1.816407
H	-6.193806	3.188526	-1.264327
H	-4.602884	3.918535	-1.477592
H	-4.952537	2.339628	-2.177278
H	-4.537826	4.206492	1.076744
H	-6.093213	3.395491	1.180141
H	-4.736835	2.798859	2.124867
H	-6.480411	1.152035	0.245174
H	-5.232324	0.292577	-0.647673
H	-5.092458	0.478040	1.098959

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	1.453663
N1	C2	1.450941
N1	C4	1.452842
C2	H21	1.105102
C2	C3	1.529209
C2	H22	1.095390
C3	C10	1.522380
C3	C9	1.535668
C3	H23	1.095571
C4	C6	1.520342
C4	H25	1.091437
C4	H24	1.105993
C5	H26	1.092993
C5	H27	1.105578
C5	C7	1.520502
C6	C8	1.522253
C6	H29	1.092425
C6	H28	1.094083
C7	C8	1.522315
C7	H30	1.092536
C7	H31	1.094341
C8	H32	1.092278
C8	H33	1.095225
C9	H34	1.094639
C9	H35	1.094528
C9	C11	1.501977
C10	H38	1.093712
C10	H36	1.089721
C10	H37	1.090481
C11	C14	1.388240
C11	C15	1.394708
C12	C18	1.533490
C12	C19	1.528077
C12	C13	1.524451
C12	C20	1.533683
C13	C17	1.398187
C13	C16	1.391356
C14	C16	1.391135
C14	H39	1.084345
C15	H40	1.084664
C15	C17	1.384276
C16	H41	1.081833
C17	H42	1.083790
C18	H43	1.092364
C18	H45	1.091144
C18	H44	1.091934
C19	H46	1.091764
C19	H48	1.091857
C19	H47	1.091490
C20	H51	1.092035
C20	H49	1.092425
C20	H50	1.091046

Solvation input


CPCM Dielectric	-0.01147562Eh
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	-797.54734402	Eh
Nuclear Repulsion	1541.91369148	Eh
Electronic Energy	-2339.46103550	Eh
One Electron Energy	-4139.18697442	Eh
Two Electron Energy	1799.72593892	Eh
Potential Energy	-1591.05228453	Eh
Kinetic Energy	793.50494051	Eh
Virial Ratio	2.00509436
Dispersion correction	-0.023044653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14884	-0.01295	0.13589
y	-5.54023	5.47947	-0.06076
z	1.40762	-1.74136	-0.33374
μ [Debye]			0.92886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.54734402	Eh
Final Single Point Energy	-797.57038867
CPCM Dielectric	-0.01147562	Eh
Nuclear Repulsion	1541.91369148	Eh
Dispersion correction	-0.023044653	Eh

Report data

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