butralin_CONF17_gas

Title:	butralin_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378586
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
butralin_CONF17_gas
O	-0.203517	3.492305	-0.118459
O	1.104127	-2.436230	1.713999
O	1.456277	2.700890	0.961104
O	0.248928	-3.359079	-0.020596
N	1.971216	0.101938	0.642476
N	0.402282	2.569465	0.366078
N	0.481194	-2.404691	0.682631
C	-3.665335	-0.106788	-0.576584
C	-2.182996	-0.009843	-0.242510
C	-4.305760	1.273204	-0.722085
C	-4.388219	-0.860227	0.547605
C	-3.839233	-0.864158	-1.898847
C	2.967104	-0.739694	-0.017029
C	0.639330	0.080747	0.415835
C	-1.517047	1.183389	-0.061520
C	-1.426602	-1.166717	-0.064518
C	-0.160402	1.240889	0.248955
C	-0.097853	-1.122182	0.290106
C	3.503097	-0.062328	-1.287738
C	4.063265	-1.101789	0.973089
C	4.264770	1.238706	-1.076488
H	2.495506	-1.660888	-0.355855
H	-4.245508	1.854728	0.199474
H	-3.849546	1.855847	-1.524317
H	-5.363503	1.164188	-0.963740
H	-4.007211	-1.873953	0.678430
H	-4.282168	-0.341948	1.501416
H	-5.453922	-0.942383	0.326949
H	-4.897694	-0.951671	-2.150319
H	-3.341773	-0.345362	-2.719254
H	-3.433556	-1.875777	-1.853248
H	-2.041604	2.120329	-0.170144
H	-1.894387	-2.138504	-0.154068
H	2.315879	1.008640	0.918444
H	2.663765	0.110247	-1.967465
H	4.153314	-0.783262	-1.791288
H	3.657321	-1.674966	1.803464
H	4.834764	-1.699834	0.487845
H	4.544122	-0.213053	1.384038
H	5.141247	1.102785	-0.442648
H	4.618139	1.628614	-2.030484
H	3.645876	2.017591	-0.629366

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	N6	1.205571
O2	N7	1.205305
O3	N6	1.217470
O4	N7	1.208028
N5	C14	1.351198
N5	H34	1.008494
N5	C13	1.461193
N6	C17	1.447565
N7	C18	1.460890
C8	C9	1.522607
C8	C10	1.528297
C8	C12	1.533698
C8	C11	1.534286
C9	C15	1.378422
C9	C16	1.393618
C10	H24	1.091412
C10	H25	1.090459
C10	H23	1.091362
C11	H27	1.090695
C11	H26	1.090836
C11	H28	1.091403
C12	H31	1.090883
C12	H29	1.091438
C12	H30	1.090726
C13	C19	1.536494
C13	H22	1.088947
C13	C20	1.520860
C14	C17	1.418926
C14	C18	1.416434
C15	H32	1.079266
C15	C17	1.392906
C16	C18	1.375978
C16	H33	1.082225
C19	H36	1.093659
C19	C21	1.522321
C19	H35	1.093750
C20	H39	1.090850
C20	H37	1.087587
C20	H38	1.090106
C21	H40	1.090156
C21	H41	1.089498
C21	H42	1.090692

Total SCF energy

	Value	Units
Total Energy	-1011.21167577	Eh
Nuclear Repulsion	1814.25726391	Eh
Electronic Energy	-2825.46893968	Eh
One Electron Energy	-4979.65836766	Eh
Two Electron Energy	2154.18942798	Eh
Potential Energy	-2018.24558976	Eh
Kinetic Energy	1007.03391399	Eh
Virial Ratio	2.00414858
Dispersion correction	-0.021642180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.59977	3.94920	-0.65057
y	-1.27800	1.12481	-0.15318
z	-9.69391	8.97683	-0.71708
μ [Debye]			2.49161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.21167577	Eh
Final Single Point Energy	-1011.23331795
Nuclear Repulsion	1814.25726391	Eh
Dispersion correction	-0.021642180	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License