butralin_CONF15_water

Title:	butralin_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/279669
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21N3O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
butralin_CONF15_water
O	-0.340099	3.535417	0.382680
O	1.289011	-2.449062	1.614739
O	1.332345	2.714643	1.410386
O	0.471511	-3.292608	-0.167325
N	2.022634	0.203079	0.817711
N	0.307410	2.585545	0.764378
N	0.660091	-2.362346	0.584131
C	-3.507120	-0.087638	-0.790766
C	-2.058324	-0.041336	-0.323809
C	-4.417896	0.384965	0.347885
C	-3.927153	-1.497194	-1.199302
C	-3.677817	0.836675	-2.001841
C	3.090424	-0.532330	0.129516
C	0.705648	0.128833	0.544591
C	-1.479433	1.161173	0.040983
C	-1.261992	-1.169893	-0.190911
C	-0.158926	1.259536	0.459621
C	0.040627	-1.090159	0.267932
C	3.587190	0.266743	-1.075964
C	4.212625	-0.815155	1.112040
C	2.536266	0.470766	-2.155323
H	2.711375	-1.475946	-0.257720
H	-4.327065	-0.263474	1.220987
H	-4.185528	1.403707	0.662668
H	-5.461718	0.371366	0.028345
H	-3.881414	-2.201929	-0.366962
H	-4.959348	-1.480915	-1.551489
H	-3.311957	-1.889338	-2.011420
H	-3.425892	1.872484	-1.769878
H	-3.049562	0.517385	-2.835056
H	-4.715259	0.822983	-2.341078
H	-2.070209	2.065777	0.000903
H	-1.673304	-2.149017	-0.391885
H	2.329951	1.121295	1.105092
H	4.438035	-0.275593	-1.496585
H	3.975487	1.231574	-0.735769
H	5.021885	-1.351880	0.617719
H	4.623869	0.114924	1.509186
H	3.870441	-1.419194	1.951364
H	2.102180	-0.480308	-2.469662
H	1.720553	1.115383	-1.826839
H	2.975641	0.937391	-3.037399

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	1.211288
O2	N7	1.210460
O3	N6	1.218394
O4	N7	1.210635
N5	C13	1.467860
N5	C14	1.347056
N5	H34	1.010026
N6	C17	1.438279
N7	C18	1.449889
C8	C12	1.533034
C8	C10	1.532773
C8	C11	1.526492
C8	C9	1.522893
C9	C16	1.387605
C9	C15	1.383552
C10	H25	1.091721
C10	H23	1.091343
C10	H24	1.091292
C11	H28	1.091686
C11	H26	1.091574
C11	H27	1.090746
C12	H31	1.091584
C12	H30	1.091283
C12	H29	1.090951
C13	C19	1.529208
C13	C20	1.518117
C13	H22	1.088136
C14	C17	1.425902
C14	C18	1.415887
C15	C17	1.388766
C15	H32	1.081171
C16	C18	1.383369
C16	H33	1.080857
C19	C21	1.520224
C19	H36	1.094261
C19	H35	1.093155
C20	H38	1.091739
C20	H37	1.089646
C20	H39	1.089228
C21	H40	1.091687
C21	H42	1.090343
C21	H41	1.090330

Solvation input


CPCM Dielectric	-0.02859826Eh
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	-1011.21769433	Eh
Nuclear Repulsion	1830.33667053	Eh
Electronic Energy	-2841.55436485	Eh
One Electron Energy	-5011.37486025	Eh
Two Electron Energy	2169.82049540	Eh
Potential Energy	-2018.22450914	Eh
Kinetic Energy	1007.00681482	Eh
Virial Ratio	2.00418158
Dispersion correction	-0.022146697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.96561	6.15580	-0.80981
y	-1.58205	1.49823	-0.08382
z	-13.74015	12.46781	-1.27234
μ [Debye]			3.83944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.21769433	Eh
CPCM Dielectric	-0.02859826	Eh
Nuclear Repulsion	1830.33667053	Eh
Dispersion correction	-0.022146697	Eh

Report data

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