butralin_CONF4_octanol

Title:	butralin_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378570
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_CONF4_octanol
O	-0.307235	3.493027	0.650449
O	1.156879	-2.676230	1.207733
O	1.456507	2.585175	1.413064
O	0.482403	-3.183888	-0.755335
N	2.009649	0.089545	0.741157
N	0.365505	2.511707	0.872602
N	0.611540	-2.409189	0.163375
C	-3.574648	-0.035653	-0.714854
C	-2.105673	0.039498	-0.321333
C	-4.287694	-1.043512	0.194772
C	-3.684097	-0.495856	-2.172912
C	-4.269487	1.316878	-0.576927
C	3.090248	-0.627404	0.060916
C	0.697125	0.073788	0.449440
C	-1.491739	1.185793	0.130772
C	-1.310179	-1.105640	-0.368657
C	-0.143379	1.222637	0.492747
C	0.003710	-1.094751	0.037886
C	3.785962	0.313152	-0.926185
C	4.068923	-1.174724	1.087026
C	2.870315	0.857812	-2.010676
H	2.683261	-1.448182	-0.528334
H	-4.218185	-0.750160	1.243912
H	-5.346802	-1.104476	-0.063972
H	-3.874610	-2.049447	0.102631
H	-3.235441	-1.478168	-2.331594
H	-4.732472	-0.567405	-2.470013
H	-3.194465	0.207066	-2.849502
H	-5.314746	1.223441	-0.875441
H	-4.259760	1.683669	0.451464
H	-3.819360	2.080858	-1.213919
H	-2.058464	2.101334	0.208570
H	-1.745657	-2.049465	-0.672456
H	2.322014	0.961305	1.145501
H	4.606840	-0.244558	-1.384994
H	4.247501	1.138324	-0.373904
H	3.585218	-1.854179	1.786884
H	4.874284	-1.718412	0.592655
H	4.520470	-0.363775	1.662260
H	2.112963	1.533398	-1.610710
H	3.441361	1.421554	-2.749351
H	2.355444	0.054358	-2.541349

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	1.210339
O2	N7	1.208052
O3	N6	1.219747
O4	N7	1.208662
N5	H34	1.010461
N5	C14	1.344644
N5	C13	1.464390
N6	C17	1.436995
N7	C18	1.453600
C8	C9	1.522627
C8	C12	1.526815
C8	C11	1.532873
C8	C10	1.533504
C9	C15	1.376701
C9	C16	1.395131
C10	H24	1.091959
C10	H25	1.091345
C10	H23	1.091596
C11	H26	1.091517
C11	H27	1.092007
C11	H28	1.091610
C12	H31	1.091805
C12	H29	1.091058
C12	H30	1.091887
C13	H22	1.089280
C13	C20	1.519956
C13	C19	1.530697
C14	C17	1.424141
C14	C18	1.419748
C15	H32	1.079558
C15	C17	1.396588
C16	H33	1.082931
C16	C18	1.375391
C19	H36	1.094962
C19	C21	1.520258
C19	H35	1.093337
C20	H38	1.090232
C20	H39	1.091983
C20	H37	1.088775
C21	H42	1.091899
C21	H41	1.090660
C21	H40	1.090858

Solvation input


CPCM Dielectric	-0.02338690Eh
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	-1011.22711025	Eh
Nuclear Repulsion	1826.11957851	Eh
Electronic Energy	-2837.34668875	Eh
One Electron Energy	-5003.03755139	Eh
Two Electron Energy	2165.69086263	Eh
Potential Energy	-2018.22587763	Eh
Kinetic Energy	1006.99876738	Eh
Virial Ratio	2.00419896
Dispersion correction	-0.022053204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.76224	6.01975	-0.74249
y	-1.01744	0.77918	-0.23826
z	-11.44376	10.46962	-0.97414
μ [Debye]			3.17166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.22711025	Eh
Final Single Point Energy	-1011.24916345
CPCM Dielectric	-0.0233869	Eh
Nuclear Repulsion	1826.11957851	Eh
Dispersion correction	-0.022053204	Eh

Report data

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