butralin_CONF12_water

Title:	butralin_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378565
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_CONF12_water
O	-0.560673	3.594771	0.321190
O	1.349767	-2.063526	-1.844256
O	1.311400	3.002366	-0.496190
O	0.488690	-3.170910	-0.231918
N	1.960964	0.432089	-0.426135
N	0.183639	2.741757	-0.111287
N	0.665944	-2.146415	-0.849621
C	-3.726351	-0.270610	0.242298
C	-2.236379	-0.045736	0.026935
C	-4.313597	-1.004766	-0.968170
C	-4.477995	1.046162	0.421942
C	-3.923109	-1.120726	1.502626
C	2.971364	-0.463864	0.155031
C	0.621729	0.297589	-0.360840
C	-1.650897	1.201377	0.003899
C	-1.385694	-1.128594	-0.185705
C	-0.279537	1.383155	-0.174059
C	-0.038770	-0.955357	-0.417049
C	4.302976	0.281192	0.079127
C	2.623982	-0.865666	1.582629
C	5.489483	-0.560890	0.517815
H	3.082296	-1.359867	-0.457444
H	-5.383678	-1.166940	-0.826155
H	-4.181772	-0.426331	-1.884130
H	-3.854736	-1.982937	-1.121539
H	-4.399690	1.689013	-0.456947
H	-5.537299	0.840763	0.581107
H	-4.122658	1.608825	1.287346
H	-4.986004	-1.301220	1.673974
H	-3.436328	-2.094181	1.422292
H	-3.523264	-0.618173	2.385051
H	-2.264168	2.080213	0.131412
H	-1.791597	-2.131612	-0.229064
H	2.262076	1.394309	-0.465894
H	4.242937	1.187477	0.690512
H	4.458830	0.606770	-0.952883
H	3.343860	-1.594148	1.954295
H	2.644461	0.001706	2.244894
H	1.640493	-1.327596	1.671364
H	5.543244	-1.494669	-0.045054
H	6.421413	-0.021716	0.347817
H	5.449617	-0.811816	1.577909

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	1.211887
O2	N7	1.209869
O3	N6	1.219800
O4	N7	1.209366
N5	C13	1.470168
N5	C14	1.347555
N5	H34	1.009018
N6	C17	1.436757
N7	C18	1.449952
C8	C11	1.526804
C8	C9	1.522158
C8	C12	1.532918
C8	C10	1.532669
C9	C15	1.377901
C9	C16	1.393364
C10	H24	1.091305
C10	H25	1.091281
C10	H23	1.091578
C11	H28	1.091686
C11	H27	1.090709
C11	H26	1.091712
C12	H31	1.091380
C12	H29	1.091643
C12	H30	1.091340
C13	C19	1.527763
C13	H22	1.090987
C13	C20	1.523206
C14	C17	1.423243
C14	C18	1.417495
C15	C17	1.394755
C15	H32	1.079219
C16	C18	1.377583
C16	H33	1.082905
C19	H35	1.094874
C19	H36	1.093314
C19	C21	1.519654
C20	H37	1.089516
C20	H39	1.090185
C20	H38	1.091489
C21	H42	1.090116
C21	H40	1.091630
C21	H41	1.090001

Solvation input


CPCM Dielectric	-0.02706407Eh
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	-1011.21731787	Eh
Nuclear Repulsion	1807.47391821	Eh
Electronic Energy	-2818.69123608	Eh
One Electron Energy	-4965.72512650	Eh
Two Electron Energy	2147.03389042	Eh
Potential Energy	-2018.21927807	Eh
Kinetic Energy	1007.00196020	Eh
Virial Ratio	2.00418605
Dispersion correction	-0.021170639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.33619	3.41235	-0.92384
y	-6.64988	6.10209	-0.54779
z	10.01682	-9.12650	0.89032
μ [Debye]			3.54599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.21731787	Eh
Final Single Point Energy	-1011.23848851
CPCM Dielectric	-0.02706407	Eh
Nuclear Repulsion	1807.47391821	Eh
Dispersion correction	-0.021170639	Eh

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