butralin_CONF2_octanol

Title:	butralin_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378574
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_CONF2_octanol
O	-0.669401	3.649180	0.530720
O	1.272536	-2.282651	1.620396
O	1.210176	2.959691	1.243809
O	0.737905	-3.036846	-0.307643
N	1.965330	0.478673	0.752606
N	0.108575	2.751395	0.763145
N	0.755214	-2.168870	0.533561
C	-3.584830	-0.236981	-0.642717
C	-2.136614	-0.013066	-0.228993
C	-3.614924	-0.850807	-2.047668
C	-4.377364	1.067639	-0.664554
C	-4.253588	-1.195629	0.349722
C	3.075510	-0.313793	0.214895
C	0.649290	0.323370	0.525459
C	-1.620846	1.216947	0.117069
C	-1.258408	-1.092266	-0.146259
C	-0.283934	1.398981	0.474541
C	0.046197	-0.932986	0.260882
C	2.985302	-0.470015	-1.307842
C	4.358819	0.386196	0.634046
C	3.896400	-1.566025	-1.839028
H	3.097049	-1.302279	0.676709
H	-3.090903	-1.807217	-2.092433
H	-4.645219	-1.031724	-2.361041
H	-3.156029	-0.185485	-2.781614
H	-4.424004	1.539609	0.318927
H	-3.963841	1.791793	-1.369656
H	-5.404026	0.866488	-0.974106
H	-4.246244	-0.787470	1.362218
H	-5.294436	-1.367344	0.067590
H	-3.762268	-2.169776	0.380431
H	-2.260566	2.086326	0.109258
H	-1.614096	-2.094686	-0.351055
H	2.220864	1.419385	1.012821
H	3.228194	0.489304	-1.774673
H	1.960057	-0.698379	-1.610462
H	5.227179	-0.178756	0.298374
H	4.423811	1.388534	0.204474
H	4.424979	0.470361	1.719684
H	4.948702	-1.371983	-1.627586
H	3.642833	-2.533712	-1.400460
H	3.796443	-1.661289	-2.920879

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	1.210490
O2	N7	1.209040
O3	N6	1.219816
O4	N7	1.208845
N5	C13	1.466163
N5	H34	1.008934
N5	C14	1.344498
N6	C17	1.437491
N7	C18	1.450679
C8	C9	1.522706
C8	C11	1.526637
C8	C10	1.533485
C8	C12	1.533355
C9	C15	1.377936
C9	C16	1.393830
C10	H23	1.091477
C10	H24	1.091990
C10	H25	1.091748
C11	H27	1.092048
C11	H28	1.091017
C11	H26	1.091863
C12	H30	1.091993
C12	H31	1.091467
C12	H29	1.091694
C13	C20	1.520708
C13	C19	1.533385
C13	H22	1.091256
C14	C17	1.424935
C14	C18	1.418504
C15	H32	1.079408
C15	C17	1.395800
C16	H33	1.083190
C16	C18	1.375910
C19	H36	1.093095
C19	C21	1.521018
C19	H35	1.094176
C20	H39	1.090904
C20	H38	1.092446
C20	H37	1.088988
C21	H42	1.090627
C21	H40	1.090733
C21	H41	1.092271

Solvation input


CPCM Dielectric	-0.02247792Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1011.22595480	Eh
Nuclear Repulsion	1817.72331773	Eh
Electronic Energy	-2828.94927254	Eh
One Electron Energy	-4986.28581579	Eh
Two Electron Energy	2157.33654326	Eh
Potential Energy	-2018.21926452	Eh
Kinetic Energy	1006.99330971	Eh
Virial Ratio	2.00420325
Dispersion correction	-0.021545999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.67097	3.95854	-0.71243
y	-6.73443	6.28466	-0.44977
z	-13.13157	12.07448	-1.05709
μ [Debye]			3.43593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.2259548	Eh
Final Single Point Energy	-1011.2475008
CPCM Dielectric	-0.02247792	Eh
Nuclear Repulsion	1817.72331773	Eh
Dispersion correction	-0.021545999	Eh

Report data

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