butralin_CONF1_gas

Title:	butralin_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378590
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_CONF1_gas
O	-0.503400	3.584121	0.234593
O	0.370272	-3.255735	-0.038204
O	1.470270	2.898946	-0.168927
O	1.454949	-2.175716	-1.538569
N	2.005136	0.332966	-0.090633
N	0.281252	2.697042	0.009589
N	0.667879	-2.242675	-0.625874
C	-3.731645	-0.209071	0.091035
C	-2.223204	-0.029486	-0.010823
C	-4.246449	-0.951869	-1.148270
C	-4.457457	1.132420	0.183493
C	-4.053127	-1.025231	1.349897
C	2.980786	-0.600895	0.466644
C	0.666385	0.218374	-0.149230
C	-1.597318	1.198725	0.000237
C	-1.390365	-1.136969	-0.141270
C	-0.213046	1.336987	-0.059103
C	-0.023677	-1.016574	-0.256892
C	4.338828	0.098450	0.467789
C	2.595169	-1.049603	1.873357
C	4.844160	0.476550	-0.917903
H	3.082355	-1.474480	-0.177959
H	-4.026655	-0.397065	-2.061202
H	-3.805941	-1.944657	-1.249810
H	-5.328087	-1.085231	-1.089327
H	-4.286128	1.754198	-0.696988
H	-5.532632	0.964988	0.255138
H	-4.161761	1.702358	1.066177
H	-5.130788	-1.168658	1.447712
H	-3.595311	-2.015190	1.326911
H	-3.699254	-0.519069	2.249015
H	-2.182102	2.102411	0.072738
H	-1.816513	-2.130021	-0.201018
H	2.308257	1.295503	-0.109200
H	5.052200	-0.581039	0.939308
H	4.294962	0.982616	1.113222
H	2.567871	-0.199681	2.557025
H	1.622983	-1.540406	1.912788
H	3.327332	-1.764154	2.249793
H	5.847951	0.896320	-0.861015
H	4.884481	-0.395106	-1.571934
H	4.211115	1.218518	-1.404609

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	1.205494
O2	N7	1.208394
O3	N6	1.219179
O4	N7	1.207052
N5	C14	1.344923
N5	H34	1.009309
N5	C13	1.461009
N6	C17	1.448723
N7	C18	1.455239
C8	C11	1.528054
C8	C9	1.522505
C8	C12	1.534341
C8	C10	1.533835
C9	C15	1.378535
C9	C16	1.391817
C10	H23	1.090670
C10	H24	1.090865
C10	H25	1.091421
C11	H28	1.091511
C11	H27	1.090490
C11	H26	1.091425
C12	H31	1.090798
C12	H29	1.091555
C12	H30	1.090937
C13	C20	1.526067
C13	H22	1.090404
C13	C19	1.527535
C14	C17	1.425769
C14	C18	1.418758
C15	H32	1.078831
C15	C17	1.392425
C16	C18	1.376844
C16	H33	1.082277
C19	H36	1.095563
C19	C21	1.522650
C19	H35	1.092216
C20	H37	1.091107
C20	H39	1.090115
C20	H38	1.089765
C21	H40	1.089513
C21	H42	1.090021
C21	H41	1.090489

Total SCF energy

	Value	Units
Total Energy	-1011.21340483	Eh
Nuclear Repulsion	1814.48809958	Eh
Electronic Energy	-2825.70150441	Eh
One Electron Energy	-4980.12844528	Eh
Two Electron Energy	2154.42694087	Eh
Potential Energy	-2018.25361351	Eh
Kinetic Energy	1007.04020868	Eh
Virial Ratio	2.00414402
Dispersion correction	-0.021343106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.01041	5.39802	-0.61239
y	-4.33403	4.04887	-0.28517
z	5.87005	-5.32782	0.54224
μ [Debye]			2.20179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.21340483	Eh
Final Single Point Energy	-1011.23474794
Nuclear Repulsion	1814.48809958	Eh
Dispersion correction	-0.021343106	Eh

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