butralin_CONF7_water

Title:	butralin_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378553
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_CONF7_water
O	-0.584825	3.647047	0.562761
O	1.220418	-2.337535	1.626332
O	1.171334	2.883849	1.488878
O	0.754299	-3.024555	-0.343842
N	1.961125	0.423995	0.859877
N	0.129685	2.720526	0.876276
N	0.734611	-2.187520	0.528655
C	-3.555805	-0.171307	-0.718010
C	-2.109595	0.018843	-0.282238
C	-4.308792	-0.902038	0.399649
C	-3.607100	-1.007221	-2.000350
C	-4.245831	1.163892	-0.988804
C	3.061100	-0.328646	0.240747
C	0.646649	0.298172	0.587925
C	-1.590095	1.234297	0.108431
C	-1.253014	-1.075806	-0.183909
C	-0.268588	1.385416	0.527679
C	0.039307	-0.941605	0.271247
C	2.942090	-0.372819	-1.286166
C	4.353216	0.337555	0.684958
C	3.870567	-1.400682	-1.914160
H	3.089170	-1.348821	0.626045
H	-3.867074	-1.876422	0.615712
H	-4.304083	-0.320407	1.323092
H	-5.349421	-1.067462	0.113221
H	-4.642404	-1.127772	-2.324320
H	-3.057358	-0.527261	-2.811765
H	-3.196748	-2.008584	-1.862905
H	-5.262261	0.983179	-1.341125
H	-4.324238	1.783091	-0.093759
H	-3.729612	1.741162	-1.758029
H	-2.217769	2.112336	0.095870
H	-1.619147	-2.069776	-0.408162
H	2.226806	1.351125	1.154806
H	3.150869	0.624497	-1.683547
H	1.917863	-0.608485	-1.586079
H	5.213315	-0.204520	0.296135
H	4.411635	1.365558	0.321240
H	4.439286	0.349560	1.771642
H	3.646169	-2.404464	-1.548068
H	3.753571	-1.412868	-2.997776
H	4.920691	-1.197000	-1.703967

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	1.211304
O2	N7	1.209714
O3	N6	1.219421
O4	N7	1.209242
N5	C13	1.469604
N5	H34	1.008533
N5	C14	1.348197
N6	C17	1.436196
N7	C18	1.449831
C8	C9	1.522359
C8	C12	1.527161
C8	C11	1.531594
C8	C10	1.533010
C9	C15	1.378344
C9	C16	1.393433
C10	H24	1.091359
C10	H23	1.091431
C10	H25	1.091932
C11	H28	1.090875
C11	H26	1.091487
C11	H27	1.091317
C12	H30	1.091174
C12	H31	1.091526
C12	H29	1.090833
C13	C20	1.520102
C13	C19	1.532181
C13	H22	1.090871
C14	C17	1.422458
C14	C18	1.416403
C15	H32	1.079391
C15	C17	1.394628
C16	C18	1.376688
C16	H33	1.082737
C19	H36	1.092944
C19	C21	1.520838
C19	H35	1.093682
C20	H39	1.090153
C20	H38	1.092014
C20	H37	1.088485
C21	H41	1.089982
C21	H42	1.090150
C21	H40	1.091767

Solvation input


CPCM Dielectric	-0.02714737Eh
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	-1011.21711425	Eh
Nuclear Repulsion	1819.20331143	Eh
Electronic Energy	-2830.42042567	Eh
One Electron Energy	-4989.17415368	Eh
Two Electron Energy	2158.75372801	Eh
Potential Energy	-2018.22570418	Eh
Kinetic Energy	1007.00858993	Eh
Virial Ratio	2.00417923
Dispersion correction	-0.021627031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.67394	3.86455	-0.80939
y	-5.81521	5.41581	-0.39941
z	-13.98944	12.79392	-1.19552
μ [Debye]			3.80754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.21711425	Eh
Final Single Point Energy	-1011.23874128
CPCM Dielectric	-0.02714737	Eh
Nuclear Repulsion	1819.20331143	Eh
Dispersion correction	-0.021627031	Eh

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