butralin_CONF18_water

Title:	butralin_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378560
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_CONF18_water
O	-0.188590	3.436101	0.254090
O	0.297360	-3.347042	-0.480682
O	1.424920	2.542354	1.318464
O	1.188103	-2.679378	1.341383
N	1.993726	-0.006588	0.640716
N	0.395254	2.462405	0.673554
N	0.531604	-2.493118	0.343798
C	-3.680158	-0.040018	-0.455334
C	-2.183448	-0.049623	-0.173138
C	-4.210132	-1.440600	-0.752864
C	-3.961406	0.854953	-1.667236
C	-4.419729	0.509707	0.769662
C	2.964432	-0.694976	-0.220653
C	0.656466	-0.005217	0.425187
C	-1.518409	1.125767	0.128080
C	-1.417758	-1.207771	-0.163605
C	-0.159066	1.159006	0.411880
C	-0.073270	-1.184169	0.157522
C	3.400137	0.204874	-1.383724
C	4.132779	-1.179300	0.619658
C	4.196616	1.443808	-1.003024
H	2.489750	-1.557936	-0.684377
H	-5.280982	-1.388872	-0.953407
H	-3.736209	-1.883015	-1.631278
H	-4.071056	-2.122270	0.088332
H	-5.032258	0.875869	-1.877993
H	-3.641874	1.884812	-1.500850
H	-3.452231	0.486095	-2.559218
H	-5.496002	0.516671	0.587228
H	-4.234867	-0.103962	1.652901
H	-4.121809	1.532789	1.003712
H	-2.069344	2.056205	0.153707
H	-1.881022	-2.166306	-0.351483
H	2.349373	0.870755	0.990108
H	2.509373	0.496835	-1.946708
H	3.997951	-0.412723	-2.059213
H	4.599008	-0.360444	1.169335
H	3.814879	-1.926942	1.345263
H	4.895427	-1.629796	-0.015882
H	5.123531	1.192956	-0.486449
H	4.468048	2.003739	-1.898210
H	3.632241	2.125053	-0.364369

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	1.210334
O2	N7	1.209886
O3	N6	1.217585
O4	N7	1.208660
N5	C14	1.354518
N5	C13	1.469049
N5	H34	1.009104
N6	C17	1.440345
N7	C18	1.453932
C8	C9	1.523111
C8	C10	1.526770
C8	C11	1.532573
C8	C12	1.532899
C9	C16	1.388409
C9	C15	1.383673
C10	H24	1.091762
C10	H23	1.090694
C10	H25	1.091617
C11	H28	1.091305
C11	H27	1.091052
C11	H26	1.091595
C12	H31	1.090978
C12	H29	1.091647
C12	H30	1.091272
C13	C20	1.518462
C13	H22	1.088606
C13	C19	1.533722
C14	C18	1.412121
C14	C17	1.421508
C15	H32	1.081620
C15	C17	1.389050
C16	C18	1.382508
C16	H33	1.081065
C19	C21	1.521272
C19	H35	1.093459
C19	H36	1.093203
C20	H38	1.089280
C20	H37	1.090889
C20	H39	1.090179
C21	H40	1.090389
C21	H41	1.090209
C21	H42	1.091098

Solvation input


CPCM Dielectric	-0.02794134Eh
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	-1011.21642175	Eh
Nuclear Repulsion	1815.32514250	Eh
Electronic Energy	-2826.54156424	Eh
One Electron Energy	-4981.38721863	Eh
Two Electron Energy	2154.84565439	Eh
Potential Energy	-2018.21308819	Eh
Kinetic Energy	1006.99666645	Eh
Virial Ratio	2.00419044
Dispersion correction	-0.021721674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.02733	3.95739	-1.06993
y	0.91669	-0.91648	0.00021
z	-9.58780	8.56339	-1.02441
μ [Debye]			3.76511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.21642175	Eh
Final Single Point Energy	-1011.23814342
CPCM Dielectric	-0.02794134	Eh
Nuclear Repulsion	1815.3251425	Eh
Dispersion correction	-0.021721674	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License