picarbutrazox_E_CONF74_water

Title:	picarbutrazox_E_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401105
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N7O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
picarbutrazox_E_CONF74_water
O	-4.557594	1.421878	-2.993377
O	2.753283	-0.297448	-0.592929
O	-4.146734	2.695617	-1.169261
N	-2.552456	1.364899	-2.122674
N	-0.373923	0.905798	-1.732241
N	0.530626	-2.679240	2.017374
N	2.042112	-1.183669	0.134953
N	2.371754	-3.353896	2.886415
N	0.243232	-3.617604	2.904410
N	1.346208	-4.009576	3.412698
C	-5.967706	1.770384	-3.152378
C	-6.370836	0.982162	-4.390190
C	-6.777627	1.299697	-1.952945
C	-6.136112	3.260246	-3.412140
C	-3.800749	1.902854	-2.018556
C	-1.442474	1.577534	-1.315808
C	0.763876	1.009202	-1.060495
C	2.634957	-1.598261	1.184702
C	3.993681	-1.231091	1.632626
C	1.927888	0.236404	-1.617214
C	-1.422492	2.384329	-0.179488
C	1.861845	-2.520215	2.007554
C	0.893945	1.793881	0.076271
C	-0.227366	2.480948	0.510952
C	5.099105	-1.443848	0.812269
C	4.166667	-0.657635	2.890434
C	6.365450	-1.088727	1.251586
C	5.432830	-0.289896	3.319034
C	6.534138	-0.507751	2.501965
C	-0.524586	-2.015484	1.276865
H	-6.235734	-0.090413	-4.243378
H	-5.793373	1.287454	-5.264033
H	-7.423482	1.158295	-4.609004
H	-7.838051	1.420880	-2.174703
H	-6.603011	0.242044	-1.751464
H	-6.568127	1.865109	-1.047668
H	-5.484755	3.595249	-4.219848
H	-5.944437	3.871979	-2.534211
H	-7.163937	3.448125	-3.721966
H	-2.388145	0.725115	-2.888061
H	1.572463	-0.553841	-2.282098
H	2.584235	0.892466	-2.191772
H	-2.293521	2.915388	0.163888
H	1.833649	1.870488	0.605585
H	-0.175607	3.101318	1.395921
H	4.977609	-1.902583	-0.160512
H	3.310716	-0.490104	3.532268
H	7.221949	-1.265911	0.614511
H	5.558741	0.162534	4.293891
H	7.523241	-0.227887	2.839944
H	-0.524564	-2.334877	0.239059
H	-1.468935	-2.284504	1.738353
H	-0.394056	-0.938068	1.325637

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	C15	1.324548
O1	C11	1.461216
O2	C20	1.419660
O2	N7	1.349431
O3	C15	1.212221
N4	H40	1.011009
N4	C15	1.363258
N4	C16	1.388635
N5	C16	1.329077
N5	C17	1.325338
N6	C22	1.340720
N6	N9	1.322859
N6	C30	1.449965
N7	C18	1.274882
N8	C22	1.314316
N8	N10	1.326135
N9	N10	1.276148
C11	C14	1.521685
C11	C13	1.521893
C11	C12	1.521836
C12	H32	1.090994
C12	H33	1.089480
C12	H31	1.090974
C13	H34	1.090120
C13	H35	1.090741
C13	H36	1.087707
C14	H38	1.087068
C14	H39	1.089823
C14	H37	1.090360
C16	C21	1.393751
C17	C20	1.504020
C17	C23	1.387399
C18	C19	1.477017
C18	C22	1.457665
C19	C26	1.393146
C19	C25	1.392915
C20	H41	1.092193
C20	H42	1.091479
C21	C24	1.383607
C21	H43	1.076393
C23	C24	1.385044
C23	H44	1.081243
C24	H45	1.081993
C25	C27	1.386629
C25	H46	1.082359
C26	C28	1.386398
C26	H47	1.082899
C27	H48	1.082058
C27	C29	1.389042
C28	H49	1.082078
C28	C29	1.388503
C29	H50	1.082071
C30	H51	1.085842
C30	H52	1.084960
C30	H53	1.086389

Solvation input


CPCM Dielectric	-0.04707498Eh
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	-1384.99819271	Eh
Nuclear Repulsion	2781.70849730	Eh
Electronic Energy	-4166.70669001	Eh
One Electron Energy	-7412.57077789	Eh
Two Electron Energy	3245.86408788	Eh
Potential Energy	-2764.22621306	Eh
Kinetic Energy	1379.22802036	Eh
Virial Ratio	2.00418362
Dispersion correction	-0.025807963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.22010	29.48873	-0.73137
y	15.97591	-13.80823	2.16768
z	-18.52090	16.11434	-2.40656
μ [Debye]			8.43987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99819271	Eh
Final Single Point Energy	-1385.02400067
CPCM Dielectric	-0.04707498	Eh
Nuclear Repulsion	2781.7084973	Eh
Dispersion correction	-0.025807963	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License