fenpropidin_CONF61_gas

Title:	fenpropidin_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437594
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_CONF61_gas
N	2.615950	-1.708442	-0.101442
C	2.080178	-0.450965	-0.584525
C	2.303437	0.708578	0.386908
C	1.741125	-2.343005	0.864693
C	2.968209	-2.618658	-1.171786
C	2.401069	-3.562168	1.490010
C	3.682804	-3.848010	-0.630967
C	2.830996	-4.552899	0.416424
C	1.604782	1.981575	-0.113878
C	3.790593	0.957995	0.598389
C	0.105334	1.883090	-0.139536
C	-4.238763	1.479297	-0.111416
C	-2.721479	1.626702	-0.149774
C	-0.627672	1.903695	1.045244
C	-0.603081	1.741313	-1.323137
C	-2.004477	1.778984	1.038871
C	-1.986833	1.614152	-1.329390
C	-4.841868	1.344243	-1.509774
C	-4.859217	2.711564	0.558999
C	-4.602729	0.223506	0.691357
H	1.009551	-0.536959	-0.832028
H	2.589786	-0.200116	-1.521597
H	1.858249	0.452136	1.355059
H	0.783075	-2.642787	0.399432
H	1.488804	-1.624004	1.646401
H	3.621687	-2.093749	-1.872930
H	2.080308	-2.940722	-1.747950
H	3.272960	-3.238146	2.065051
H	1.708546	-4.029781	2.193730
H	3.920783	-4.524097	-1.455434
H	4.632013	-3.537029	-0.185771
H	3.374540	-5.391588	0.856772
H	1.941662	-4.975169	-0.063916
H	1.979339	2.226190	-1.113346
H	1.901307	2.814715	0.530341
H	4.293047	0.047463	0.920759
H	3.962743	1.729413	1.350743
H	4.266265	1.290535	-0.327940
H	-0.111270	2.023166	1.991321
H	-0.068028	1.726884	-2.265837
H	-2.528845	1.802633	1.986754
H	-2.484101	1.504446	-2.283271
H	-4.467397	0.463006	-2.033334
H	-5.925624	1.241706	-1.437334
H	-4.639447	2.219595	-2.129209
H	-4.618673	3.621605	0.007776
H	-5.946747	2.619785	0.597758
H	-4.507066	2.844241	1.582407
H	-4.248231	0.279452	1.721018
H	-5.686110	0.089526	0.725006
H	-4.167507	-0.669963	0.241596

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	1.449713
N1	C5	1.448522
N1	C4	1.449623
C2	C3	1.529074
C2	H22	1.095778
C2	H21	1.102223
C3	C10	1.522684
C3	H23	1.096025
C3	C9	1.536043
C4	H25	1.091648
C4	C6	1.520824
C4	H24	1.106434
C5	H26	1.092779
C5	C7	1.521328
C5	H27	1.106372
C6	C8	1.522817
C6	H28	1.093552
C6	H29	1.092461
C7	C8	1.522982
C7	H31	1.093575
C7	H30	1.092462
C8	H32	1.092129
C8	H33	1.095424
C9	H34	1.095019
C9	H35	1.094106
C9	C11	1.502898
C10	H37	1.091219
C10	H36	1.088784
C10	H38	1.093130
C11	C15	1.386674
C11	C14	1.393351
C12	C13	1.524910
C12	C20	1.534251
C12	C18	1.528849
C12	C19	1.533917
C13	C16	1.396481
C13	C17	1.389732
C14	C16	1.382456
C14	H39	1.084438
C15	H40	1.084054
C15	C17	1.389597
C16	H41	1.083514
C17	H42	1.081295
C18	H44	1.091003
C18	H43	1.091294
C18	H45	1.091291
C19	H47	1.092084
C19	H46	1.090818
C19	H48	1.090402
C20	H49	1.090413
C20	H50	1.092153
C20	H51	1.090867

Total SCF energy

	Value	Units
Total Energy	-797.52987903	Eh
Nuclear Repulsion	1580.18425032	Eh
Electronic Energy	-2377.71412935	Eh
One Electron Energy	-4215.28868645	Eh
Two Electron Energy	1837.57455710	Eh
Potential Energy	-1591.05920040	Eh
Kinetic Energy	793.52932137	Eh
Virial Ratio	2.00504147
Dispersion correction	-0.023498277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67258	0.46535	-0.20723
y	-6.91429	6.76359	-0.15070
z	0.86600	-0.90435	-0.03835
μ [Debye]			0.65854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52987903	Eh
Final Single Point Energy	-797.5533773
Nuclear Repulsion	1580.18425032	Eh
Dispersion correction	-0.023498277	Eh

Report data

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