fenpropidin_CONF6_gas

Title:	fenpropidin_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437595
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_CONF6_gas
N	2.048223	-1.071724	-0.089741
C	3.266625	-0.302027	-0.129724
C	3.100168	1.164872	0.269922
C	2.081048	-2.246673	-0.932798
C	1.616824	-1.386451	1.254889
C	0.705789	-2.892504	-1.020695
C	0.227207	-2.002674	1.257805
C	0.177283	-3.235557	0.365773
C	2.096669	1.902941	-0.627756
C	4.460664	1.853667	0.216163
C	0.647567	1.549464	-0.430435
C	-3.544899	0.485720	0.131262
C	-2.088694	0.898801	-0.048526
C	-0.099297	0.945258	-1.435998
C	-0.006842	1.844436	0.756850
C	-1.432241	0.630872	-1.250955
C	-1.345323	1.522626	0.947065
C	-4.411723	1.169134	-0.933264
C	-4.089508	0.866949	1.507642
C	-3.654337	-1.038047	-0.019227
H	3.644435	-0.319728	-1.158317
H	4.062892	-0.754532	0.490738
H	2.745706	1.222601	1.304943
H	2.813292	-2.995187	-0.573008
H	2.409412	-1.948135	-1.932024
H	1.597717	-0.472035	1.850255
H	2.329793	-2.073042	1.752185
H	0.020047	-2.194990	-1.509798
H	0.762781	-3.786186	-1.646864
H	-0.055229	-2.253490	2.283221
H	-0.484129	-1.253923	0.900602
H	-0.840982	-3.626659	0.303608
H	0.791642	-4.030475	0.803251
H	2.375188	1.736881	-1.673646
H	2.215179	2.978176	-0.456519
H	5.192545	1.343530	0.844129
H	4.397255	2.887227	0.558474
H	4.855874	1.869644	-0.802402
H	0.377783	0.700836	-2.377655
H	0.532578	2.335579	1.559690
H	-1.966890	0.153165	-2.063697
H	-1.799650	1.769964	1.896797
H	-5.458351	0.877153	-0.822197
H	-4.354924	2.255113	-0.846949
H	-4.104882	0.903192	-1.945293
H	-4.061897	1.945090	1.674497
H	-5.130456	0.551506	1.595347
H	-3.536169	0.384062	2.314965
H	-4.688481	-1.365130	0.108901
H	-3.322493	-1.377856	-1.001020
H	-3.045135	-1.549736	0.727947

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	1.441713
N1	C5	1.446785
N1	C4	1.446488
C2	C3	1.529450
C2	H21	1.095928
C2	H22	1.106244
C3	C10	1.525870
C3	H23	1.095557
C3	C9	1.535442
C4	H25	1.093344
C4	C6	1.521894
C4	H24	1.107205
C5	C7	1.520123
C5	H27	1.107716
C5	H26	1.091321
C6	H29	1.092705
C6	H28	1.093613
C6	C8	1.522924
C7	H31	1.092804
C7	H30	1.092775
C7	C8	1.522568
C8	H32	1.092561
C8	H33	1.095773
C9	H35	1.095216
C9	C11	1.504586
C9	H34	1.095004
C10	H37	1.090616
C10	H36	1.090977
C10	H38	1.092667
C11	C14	1.390693
C11	C15	1.387410
C12	C20	1.535086
C12	C13	1.524301
C12	C19	1.528514
C12	C18	1.533510
C13	C17	1.390309
C13	C16	1.395905
C14	C16	1.381962
C14	H39	1.083543
C15	C17	1.389703
C15	H40	1.084780
C16	H41	1.083791
C17	H42	1.081471
C18	H45	1.090449
C18	H44	1.090883
C18	H43	1.092254
C19	H47	1.091224
C19	H46	1.091325
C19	H48	1.091391
C20	H50	1.090646
C20	H49	1.092179
C20	H51	1.091431

Total SCF energy

	Value	Units
Total Energy	-797.52642583	Eh
Nuclear Repulsion	1695.11527883	Eh
Electronic Energy	-2492.64170465	Eh
One Electron Energy	-4445.41135027	Eh
Two Electron Energy	1952.76964561	Eh
Potential Energy	-1591.06418231	Eh
Kinetic Energy	793.53775648	Eh
Virial Ratio	2.00502644
Dispersion correction	-0.029005545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54469	1.67889	0.13420
y	-5.67876	5.55574	-0.12302
z	2.08409	-2.02150	0.06258
μ [Debye]			0.48933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.52642583	Eh
Final Single Point Energy	-797.55543137
Nuclear Repulsion	1695.11527883	Eh
Dispersion correction	-0.029005545	Eh

Report data

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