butralin_CONF16_gas

Title:	butralin_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/279714
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21N3O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
butralin_CONF16_gas
O	-0.432092	3.571432	-0.157868
O	1.263867	-2.187920	1.873015
O	1.409131	2.917377	0.688535
O	0.520376	-3.246105	0.164895
N	2.016739	0.345353	0.652502
N	0.297757	2.699069	0.240960
N	0.673736	-2.244644	0.822923
C	-3.569561	-0.196955	-0.679541
C	-2.101376	-0.077619	-0.290011
C	-4.017212	-1.655360	-0.769070
C	-3.784876	0.461158	-2.048381
C	-4.431798	0.509687	0.374284
C	3.086722	-0.500246	0.129280
C	0.694805	0.223162	0.419514
C	-1.511825	1.165030	-0.146719
C	-1.286457	-1.171461	-0.032880
C	-0.173794	1.328976	0.185849
C	0.031652	-1.023268	0.350538
C	3.747776	0.185981	-1.070819
C	4.103945	-0.798126	1.220358
C	2.797920	0.473409	-2.223023
H	2.665476	-1.435956	-0.239130
H	-3.454126	-2.215381	-1.517881
H	-3.925453	-2.174371	0.186836
H	-5.067849	-1.700244	-1.057463
H	-3.183128	-0.023632	-2.818047
H	-4.832334	0.387573	-2.346225
H	-3.523107	1.519885	-2.041711
H	-5.489390	0.432459	0.115665
H	-4.294274	0.063979	1.360163
H	-4.195580	1.571345	0.455667
H	-2.097828	2.057670	-0.311974
H	-1.685873	-2.174387	-0.082423
H	2.301479	1.298484	0.823834
H	4.558864	-0.461025	-1.415743
H	4.225313	1.113683	-0.738643
H	4.898997	-1.436850	0.836009
H	4.566773	0.124098	1.577190
H	3.644287	-1.297462	2.069259
H	2.043487	1.213320	-1.957084
H	3.339557	0.865283	-3.083325
H	2.276968	-0.429449	-2.546691

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	1.205305
O2	N7	1.205888
O3	N6	1.217840
O4	N7	1.208075
N5	C13	1.460706
N5	C14	1.347859
N5	H34	1.009401
N6	C17	1.450018
N7	C18	1.458485
C8	C12	1.534061
C8	C11	1.534013
C8	C10	1.528186
C8	C9	1.523661
C9	C16	1.388056
C9	C15	1.382852
C10	H24	1.091581
C10	H23	1.091516
C10	H25	1.090423
C11	H27	1.091464
C11	H26	1.090646
C11	H28	1.090628
C12	H29	1.091489
C12	H31	1.090660
C12	H30	1.090654
C13	C19	1.532363
C13	C20	1.521160
C13	H22	1.090288
C14	C17	1.425443
C14	C18	1.413548
C15	C17	1.388455
C15	H32	1.080516
C16	C18	1.380718
C16	H33	1.080670
C19	C21	1.520663
C19	H36	1.094995
C19	H35	1.093368
C20	H38	1.091804
C20	H37	1.089862
C20	H39	1.086855
C21	H42	1.091469
C21	H40	1.089661
C21	H41	1.089521

Total SCF energy

	Value	Units
Total Energy	-1011.21305957	Eh
Nuclear Repulsion	1826.16344854	Eh
Electronic Energy	-2837.37650812	Eh
One Electron Energy	-5003.46897091	Eh
Two Electron Energy	2166.09246279	Eh
Potential Energy	-2018.25705695	Eh
Kinetic Energy	1007.04399737	Eh
Virial Ratio	2.00413990
Dispersion correction	-0.022041738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.83804	6.25940	-0.57863
y	-3.34677	3.13041	-0.21635
z	-11.71532	10.97204	-0.74328
μ [Debye]			2.45662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.21305957	Eh
Nuclear Repulsion	1826.16344854	Eh
Dispersion correction	-0.022041738	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License