butralin_CONF6_water

Title:	butralin_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378554
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_CONF6_water
O	-0.293889	3.528830	0.014708
O	1.185279	-2.379436	1.781471
O	1.450884	2.776488	0.968223
O	0.426083	-3.324769	0.023966
N	2.020135	0.188833	0.751962
N	0.371439	2.604994	0.428497
N	0.603295	-2.351919	0.721551
C	-3.555606	-0.112613	-0.712629
C	-2.086340	-0.055905	-0.315444
C	-3.767471	0.693578	-1.998621
C	-4.401117	0.490771	0.414562
C	-4.021726	-1.545882	-0.957659
C	3.072517	-0.640510	0.153435
C	0.703432	0.125441	0.472713
C	-1.468341	1.159677	-0.089140
C	-1.307741	-1.186881	-0.109611
C	-0.132699	1.265767	0.282316
C	0.006531	-1.095317	0.308483
C	3.739649	0.124725	-0.991051
C	4.092995	-1.034335	1.207679
C	2.793203	0.520529	-2.112372
H	2.632296	-1.536374	-0.284334
H	-3.178225	0.287945	-2.822825
H	-4.818243	0.663037	-2.292759
H	-3.494839	1.742979	-1.877493
H	-4.262312	-0.055676	1.348935
H	-4.150239	1.536828	0.597727
H	-5.460996	0.448215	0.156234
H	-5.069183	-1.540428	-1.261852
H	-3.454221	-2.031958	-1.753727
H	-3.948262	-2.164644	-0.061483
H	-2.039383	2.070352	-0.203238
H	-1.742625	-2.171083	-0.214839
H	2.344306	1.125756	0.946075
H	4.531924	-0.514514	-1.388893
H	4.236114	1.012316	-0.586282
H	3.648602	-1.613798	2.014825
H	4.884228	-1.635342	0.759732
H	4.556933	-0.147582	1.643905
H	2.067197	1.270126	-1.795839
H	3.347472	0.947864	-2.948547
H	2.239948	-0.340994	-2.491418

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	1.211345
O2	N7	1.209501
O3	N6	1.218981
O4	N7	1.210151
N5	H34	1.010243
N5	C14	1.347481
N5	C13	1.467499
N6	C17	1.438420
N7	C18	1.451138
C8	C9	1.523061
C8	C12	1.526947
C8	C10	1.532516
C8	C11	1.532815
C9	C16	1.388413
C9	C15	1.382308
C10	H23	1.091358
C10	H25	1.090982
C10	H24	1.091591
C11	H27	1.091203
C11	H28	1.091736
C11	H26	1.091295
C12	H29	1.090747
C12	H30	1.091813
C12	H31	1.091510
C13	H22	1.089958
C13	C20	1.519179
C13	C19	1.529869
C14	C18	1.415236
C14	C17	1.426783
C15	H32	1.080942
C15	C17	1.390386
C16	H33	1.081134
C16	C18	1.382207
C19	H36	1.094593
C19	C21	1.519797
C19	H35	1.092980
C20	H39	1.091725
C20	H38	1.089915
C20	H37	1.088461
C21	H41	1.090421
C21	H40	1.090492
C21	H42	1.091782

Solvation input


CPCM Dielectric	-0.02811412Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1011.21786495	Eh
Nuclear Repulsion	1827.68874222	Eh
Electronic Energy	-2838.90660717	Eh
One Electron Energy	-5006.08813625	Eh
Two Electron Energy	2167.18152909	Eh
Potential Energy	-2018.22058776	Eh
Kinetic Energy	1007.00272281	Eh
Virial Ratio	2.00418583
Dispersion correction	-0.022101080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.83162	6.00897	-0.82264
y	-2.31352	2.07937	-0.23415
z	-12.04011	10.92357	-1.11654
μ [Debye]			3.57503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.21786495	Eh
Final Single Point Energy	-1011.23996603
CPCM Dielectric	-0.02811412	Eh
Nuclear Repulsion	1827.68874222	Eh
Dispersion correction	-0.022101080	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License