fenpropidin_CONF86_gas

Title:	fenpropidin_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437590
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_CONF86_gas
N	2.484504	-1.890644	0.145545
C	1.820793	-0.642097	0.454386
C	2.226167	0.507618	-0.468219
C	3.855314	-1.926711	0.611800
C	1.736314	-3.044651	0.601975
C	4.574068	-3.179476	0.132919
C	2.367596	-4.339385	0.113640
C	3.820612	-4.432001	0.559658
C	1.586647	1.832102	-0.009802
C	1.917671	0.174859	-1.921253
C	0.083253	1.846699	-0.014385
C	-4.280220	1.739479	-0.020051
C	-2.756763	1.796577	-0.041178
C	-0.647364	1.515091	1.124332
C	-0.636721	2.172283	-1.156316
C	-2.030473	1.489332	1.109945
C	-2.024992	2.145372	-1.170900
C	-4.892450	2.095445	-1.374759
C	-4.815301	2.728587	1.023891
C	-4.727314	0.318227	0.344374
H	1.982986	-0.345714	1.507739
H	0.743514	-0.797396	0.347995
H	3.307396	0.663737	-0.382178
H	3.903709	-1.877942	1.716861
H	4.383843	-1.046088	0.241642
H	0.715653	-2.967032	0.220241
H	1.658576	-3.074184	1.705475
H	4.650564	-3.148416	-0.957563
H	5.593154	-3.186383	0.526069
H	1.791452	-5.189079	0.487078
H	2.313580	-4.368932	-0.978170
H	4.295144	-5.327097	0.151795
H	3.860826	-4.526889	1.650180
H	1.960053	2.633091	-0.653657
H	1.946284	2.061176	0.997569
H	0.851064	-0.001381	-2.071886
H	2.444098	-0.728868	-2.223915
H	2.219413	0.984284	-2.588879
H	-0.123277	1.271788	2.041612
H	-0.106996	2.456129	-2.058185
H	-2.549750	1.222479	2.022711
H	-2.530010	2.407351	-2.090458
H	-4.641348	3.111064	-1.685268
H	-4.571980	1.410388	-2.161383
H	-5.980198	2.034312	-1.315811
H	-4.511926	3.749726	0.789372
H	-5.906600	2.700683	1.055131
H	-4.454421	2.500661	2.027263
H	-4.372675	0.016584	1.330406
H	-5.817228	0.249663	0.353482
H	-4.351649	-0.408658	-0.377127

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	1.447330
N1	C5	1.449085
N1	C4	1.448383
C2	H21	1.106211
C2	C3	1.528847
C2	H22	1.093603
C3	C9	1.540581
C3	H23	1.095825
C3	C10	1.522237
C4	C6	1.521629
C4	H25	1.091722
C4	H24	1.107195
C5	H27	1.106629
C5	C7	1.520962
C5	H26	1.092472
C6	H29	1.092314
C6	H28	1.093603
C6	C8	1.522702
C7	H31	1.093545
C7	H30	1.092418
C7	C8	1.522749
C8	H33	1.095381
C8	H32	1.092122
C9	H35	1.093897
C9	H34	1.093419
C9	C11	1.503472
C10	H36	1.091513
C10	H38	1.091761
C10	H37	1.088785
C11	C15	1.388659
C11	C14	1.392997
C12	C13	1.524673
C12	C20	1.533837
C12	C19	1.534425
C12	C18	1.528650
C13	C17	1.390474
C13	C16	1.395343
C14	C16	1.383424
C14	H39	1.084097
C15	H40	1.083764
C15	C17	1.388608
C16	H41	1.083513
C17	H42	1.081325
C18	H43	1.091307
C18	H45	1.091058
C18	H44	1.091229
C19	H46	1.090761
C19	H47	1.092103
C19	H48	1.090385
C20	H50	1.092106
C20	H51	1.090894
C20	H49	1.090420

Total SCF energy

	Value	Units
Total Energy	-797.52857411	Eh
Nuclear Repulsion	1579.29308471	Eh
Electronic Energy	-2376.82165883	Eh
One Electron Energy	-4213.52237350	Eh
Two Electron Energy	1836.70071468	Eh
Potential Energy	-1591.06006339	Eh
Kinetic Energy	793.53148927	Eh
Virial Ratio	2.00503708
Dispersion correction	-0.023922924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15868	1.15069	-0.00799
y	-7.01698	6.91314	-0.10385
z	-0.39736	0.55447	0.15711
μ [Debye]			0.47912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52857411	Eh
Final Single Point Energy	-797.55249704
Nuclear Repulsion	1579.29308471	Eh
Dispersion correction	-0.023922924	Eh

Report data

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