fenpropidin_CONF2_gas

Title:	fenpropidin_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437602
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_CONF2_gas
N	1.942946	-1.003467	-0.313993
C	3.170475	-0.248105	-0.380149
C	3.145612	1.063123	0.408364
C	1.726300	-1.865571	-1.454684
C	1.771513	-1.710556	0.935590
C	0.321031	-2.448095	-1.435769
C	0.373138	-2.298075	1.050005
C	0.063373	-3.199609	-0.137204
C	2.134331	2.071845	-0.155721
C	4.541579	1.678627	0.411161
C	0.687936	1.674048	-0.057035
C	-3.470691	0.390449	0.206532
C	-2.027494	0.877716	0.142359
C	-0.073894	1.415845	-1.190574
C	0.056207	1.566225	1.173438
C	-1.396557	1.025425	-1.093271
C	-1.271474	1.171336	1.272614
C	-3.547774	-1.016435	-0.402558
C	-4.375587	1.342298	-0.585281
C	-3.995577	0.320378	1.640050
H	3.362187	0.001859	-1.429660
H	4.039868	-0.848145	-0.053335
H	2.875378	0.852137	1.449048
H	2.463263	-2.690866	-1.497539
H	1.864342	-1.277398	-2.365734
H	1.937714	-1.020867	1.765738
H	2.521322	-2.518784	1.044654
H	-0.395768	-1.627820	-1.530151
H	0.185009	-3.103748	-2.299259
H	0.286430	-2.848567	1.989989
H	-0.345635	-1.475167	1.086865
H	-0.969942	-3.552590	-0.095086
H	0.698837	-4.091404	-0.097121
H	2.388000	2.272210	-1.202317
H	2.275556	3.022355	0.369511
H	5.277635	1.000072	0.844544
H	4.568559	2.604931	0.986484
H	4.871110	1.915780	-0.603471
H	0.383229	1.501390	-2.169724
H	0.608458	1.784250	2.081181
H	-1.942392	0.821229	-2.007064
H	-1.709147	1.092231	2.258582
H	-3.230313	-1.026634	-1.445935
H	-2.907550	-1.713852	0.141157
H	-4.569968	-1.399368	-0.366676
H	-5.413607	1.004370	-0.549088
H	-4.336896	2.352290	-0.174872
H	-4.090095	1.403223	-1.635877
H	-5.028709	-0.030538	1.640099
H	-3.418823	-0.372466	2.255268
H	-3.984020	1.296933	2.127283

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	1.442836
N1	C4	1.446145
N1	C5	1.445967
C2	H21	1.095769
C2	H22	1.105757
C2	C3	1.530258
C3	C10	1.525640
C3	H23	1.095703
C3	C9	1.535709
C4	H25	1.093167
C4	C6	1.521339
C4	H24	1.107277
C5	H26	1.091989
C5	C7	1.521092
C5	H27	1.107854
C6	H28	1.093417
C6	H29	1.092702
C6	C8	1.522311
C7	H30	1.092762
C7	H31	1.093239
C7	C8	1.522558
C8	H32	1.092753
C8	H33	1.095773
C9	H35	1.095118
C9	C11	1.503343
C9	H34	1.095380
C10	H37	1.090763
C10	H36	1.090888
C10	H38	1.092845
C11	C15	1.387361
C11	C14	1.389951
C12	C13	1.524587
C12	C19	1.533565
C12	C20	1.528198
C12	C18	1.535010
C13	C17	1.391135
C13	C16	1.395235
C14	C16	1.382510
C14	H39	1.083981
C15	C17	1.388708
C15	H40	1.084672
C16	H41	1.083812
C17	H42	1.081641
C18	H43	1.090652
C18	H45	1.092156
C18	H44	1.091743
C19	H47	1.090879
C19	H48	1.090399
C19	H46	1.092241
C20	H50	1.091408
C20	H49	1.091102
C20	H51	1.091416

Total SCF energy

	Value	Units
Total Energy	-797.52591896	Eh
Nuclear Repulsion	1702.65354876	Eh
Electronic Energy	-2500.17946772	Eh
One Electron Energy	-4460.49849360	Eh
Two Electron Energy	1960.31902588	Eh
Potential Energy	-1591.06283847	Eh
Kinetic Energy	793.53691951	Eh
Virial Ratio	2.00502686
Dispersion correction	-0.029515912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55737	1.69691	0.13954
y	-6.36895	6.22950	-0.13945
z	0.45167	-0.43428	0.01739
μ [Debye]			0.50339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52591896	Eh
Final Single Point Energy	-797.55543487
Nuclear Repulsion	1702.65354876	Eh
Dispersion correction	-0.029515912	Eh

Report data

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