fenpropidin_CONF79_gas

Title:	fenpropidin_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437591
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_gas
N	3.317205	-1.907883	0.161642
C	2.884639	-0.566002	-0.161363
C	1.388114	-0.321426	0.039148
C	2.881909	-2.886927	-0.814736
C	4.748478	-1.981423	0.381606
C	3.223429	-4.302150	-0.372706
C	5.163685	-3.359267	0.875177
C	4.715676	-4.438480	-0.101429
C	1.064824	1.122554	-0.369801
C	0.966565	-0.618712	1.470830
C	-0.395650	1.458661	-0.277576
C	-4.664713	2.311254	-0.013813
C	-3.168002	2.030046	-0.082603
C	-0.898328	2.257754	0.737677
C	-1.305652	0.948320	-1.200553
C	-2.255882	2.538395	0.834152
C	-2.656266	1.226411	-1.103518
C	-5.114533	3.004183	-1.306559
C	-5.031043	3.215231	1.163469
C	-5.421334	0.986029	0.145218
H	3.165615	-0.284577	-1.193581
H	3.423462	0.124670	0.496671
H	0.821672	-0.979511	-0.629684
H	3.336883	-2.692938	-1.805570
H	1.801777	-2.805780	-0.949752
H	5.024119	-1.227263	1.122953
H	5.315840	-1.741024	-0.538297
H	2.659842	-4.534603	0.535477
H	2.901007	-5.010199	-1.139537
H	6.247334	-3.384915	1.013664
H	4.710104	-3.536305	1.854776
H	4.950727	-5.432817	0.284287
H	5.267567	-4.329028	-1.041627
H	1.413002	1.287463	-1.394614
H	1.638887	1.808590	0.261401
H	1.244909	-1.632796	1.753326
H	-0.109194	-0.506292	1.603221
H	1.458972	0.063109	2.169623
H	-0.220031	2.672591	1.474421
H	-0.950184	0.323558	-2.012498
H	-2.590029	3.168580	1.646846
H	-3.323704	0.807288	-1.847043
H	-6.185447	3.215518	-1.275197
H	-4.589334	3.949525	-1.448972
H	-4.929392	2.388900	-2.187524
H	-4.546600	4.190842	1.096906
H	-6.108150	3.388310	1.176496
H	-4.763669	2.768031	2.122382
H	-6.498206	1.161003	0.194924
H	-5.238211	0.307890	-0.688778
H	-5.121986	0.470942	1.059181

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	1.449943
N1	C2	1.446406
N1	C4	1.449594
C2	H21	1.106174
C2	C3	1.529578
C2	H22	1.095613
C3	C10	1.521774
C3	C9	1.535198
C3	H23	1.096024
C4	C6	1.521474
C4	H25	1.091558
C4	H24	1.107423
C5	H26	1.092854
C5	H27	1.107209
C5	C7	1.521336
C6	C8	1.522819
C6	H29	1.092391
C6	H28	1.093829
C7	C8	1.522883
C7	H30	1.092763
C7	H31	1.093934
C8	H32	1.092123
C8	H33	1.095690
C9	H34	1.094835
C9	H35	1.094810
C9	C11	1.501485
C10	H38	1.093461
C10	H36	1.088874
C10	H37	1.089689
C11	C14	1.386353
C11	C15	1.392996
C12	C18	1.534171
C12	C19	1.528844
C12	C13	1.524452
C12	C20	1.534271
C13	C17	1.396413
C13	C16	1.389540
C14	C16	1.389611
C14	H39	1.083960
C15	H40	1.084408
C15	C17	1.382356
C16	H41	1.081323
C17	H42	1.083498
C18	H43	1.092018
C18	H45	1.090390
C18	H44	1.090774
C19	H46	1.091299
C19	H48	1.091325
C19	H47	1.091002
C20	H51	1.090987
C20	H49	1.092126
C20	H50	1.090393

Total SCF energy

	Value	Units
Total Energy	-797.53024821	Eh
Nuclear Repulsion	1542.08436522	Eh
Electronic Energy	-2339.61461343	Eh
One Electron Energy	-4139.04176752	Eh
Two Electron Energy	1799.42715408	Eh
Potential Energy	-1591.05519951	Eh
Kinetic Energy	793.52495130	Eh
Virial Ratio	2.00504747
Dispersion correction	-0.023069383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19794	-0.11789	0.08005
y	-5.50769	5.41879	-0.08890
z	1.38528	-1.52726	-0.14198
μ [Debye]			0.47191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.53024821	Eh
Final Single Point Energy	-797.55331759
Nuclear Repulsion	1542.08436522	Eh
Dispersion correction	-0.023069383	Eh

Report data

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