butralin_CONF4_gas

Title:	butralin_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378582
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_CONF4_gas
O	-0.339196	3.491016	0.708727
O	1.170916	-2.673176	1.185488
O	1.465367	2.593011	1.393507
O	0.491317	-3.164992	-0.787168
N	2.008752	0.106260	0.724310
N	0.357277	2.523883	0.890701
N	0.621388	-2.408551	0.145458
C	-3.578272	-0.037351	-0.709159
C	-2.110048	0.039162	-0.313279
C	-4.292594	-1.050770	0.194661
C	-3.687364	-0.487090	-2.171555
C	-4.276584	1.313784	-0.564289
C	3.089812	-0.618253	0.063246
C	0.692593	0.079448	0.441375
C	-1.496224	1.186204	0.140044
C	-1.310896	-1.101631	-0.365080
C	-0.148749	1.225578	0.495931
C	0.004259	-1.091356	0.034679
C	3.799711	0.306799	-0.930376
C	4.055394	-1.166941	1.103244
C	2.897087	0.830436	-2.037242
H	2.683006	-1.443633	-0.519947
H	-4.224464	-0.760565	1.243877
H	-5.350157	-1.116251	-0.067155
H	-3.875262	-2.054374	0.101625
H	-3.239451	-1.467884	-2.337943
H	-4.734653	-0.555461	-2.471424
H	-3.193349	0.219446	-2.839631
H	-5.322241	1.221066	-0.859427
H	-4.264233	1.675330	0.465442
H	-3.829250	2.079569	-1.200244
H	-2.056382	2.105196	0.217926
H	-1.736762	-2.045657	-0.679805
H	2.302852	0.979091	1.138677
H	4.630854	-0.252956	-1.367825
H	4.253135	1.142774	-0.387554
H	3.549278	-1.829031	1.801479
H	4.859000	-1.724862	0.622933
H	4.512558	-0.355099	1.672488
H	2.121279	1.493722	-1.655195
H	3.470562	1.398420	-2.769131
H	2.403655	0.014973	-2.568990

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	1.205627
O2	N7	1.205682
O3	N6	1.218793
O4	N7	1.207855
N5	H34	1.009965
N5	C14	1.346494
N5	C13	1.459663
N6	C17	1.448275
N7	C18	1.458809
C8	C9	1.522582
C8	C12	1.527807
C8	C11	1.533874
C8	C10	1.534329
C9	C15	1.377674
C9	C16	1.393821
C10	H24	1.091455
C10	H25	1.090891
C10	H23	1.090741
C11	H26	1.090994
C11	H27	1.091517
C11	H28	1.090674
C12	H31	1.091317
C12	H29	1.090459
C12	H30	1.091428
C13	H22	1.089430
C13	C20	1.521513
C13	C19	1.531980
C14	C17	1.422831
C14	C18	1.417740
C15	H32	1.079069
C15	C17	1.394236
C16	H33	1.082404
C16	C18	1.374607
C19	H36	1.095036
C19	C21	1.521209
C19	H35	1.093383
C20	H38	1.089843
C20	H39	1.091845
C20	H37	1.087221
C21	H42	1.091426
C21	H41	1.089560
C21	H40	1.089856

Total SCF energy

	Value	Units
Total Energy	-1011.21353609	Eh
Nuclear Repulsion	1825.22722835	Eh
Electronic Energy	-2836.44076444	Eh
One Electron Energy	-5001.58316696	Eh
Two Electron Energy	2165.14240253	Eh
Potential Energy	-2018.25422838	Eh
Kinetic Energy	1007.04069229	Eh
Virial Ratio	2.00414367
Dispersion correction	-0.022002592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.74448	6.18270	-0.56178
y	-1.11749	1.01291	-0.10459
z	-11.41793	10.71411	-0.70382
μ [Debye]			2.30436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.21353609	Eh
Final Single Point Energy	-1011.23553868
Nuclear Repulsion	1825.22722835	Eh
Dispersion correction	-0.022002592	Eh

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