picarbutrazox_Z_CONF207_water

Title:	picarbutrazox_Z_CONF207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400826
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_Z_CONF207_water
O	-5.692860	0.748376	0.295634
O	1.645805	-1.428345	-1.555623
O	-4.730423	-0.050602	2.181453
N	-3.724481	-0.189669	0.133988
N	-1.738922	-0.932430	-0.650984
N	4.682108	-1.610662	-1.627057
N	1.875105	-0.148318	-1.170338
N	4.331261	-1.737680	0.481735
N	5.418758	-2.602742	-1.158400
N	5.206524	-2.664209	0.097243
C	-6.934992	1.224424	0.899404
C	-7.685444	1.805374	-0.289991
C	-7.725520	0.067696	1.493286
C	-6.657688	2.318329	1.920316
C	-4.731181	0.155299	0.986350
C	-2.509793	-0.797834	0.423286
C	-0.545105	-1.495882	-0.529084
C	3.051360	0.034438	-0.712789
C	3.456530	1.381399	-0.285981
C	0.260543	-1.619366	-1.793030
C	-2.110097	-1.223950	1.688961
C	4.003499	-1.085281	-0.606616
C	-0.055040	-1.959527	0.683013
C	-0.862127	-1.810962	1.798430
C	4.705544	1.594889	0.295317
C	2.595929	2.470229	-0.459536
C	5.083725	2.866936	0.702657
C	2.980086	3.735847	-0.056973
C	4.225520	3.940583	0.528015
C	4.624224	-1.291170	-3.037170
H	-7.130336	2.622971	-0.752198
H	-8.645313	2.200319	0.041061
H	-7.880426	1.046701	-1.049293
H	-7.267896	-0.348496	2.388768
H	-8.717694	0.426175	1.770816
H	-7.857619	-0.733294	0.763855
H	-6.041249	3.109836	1.490892
H	-6.171336	1.948671	2.820920
H	-7.605516	2.766991	2.220946
H	-3.845564	0.045388	-0.841883
H	0.183563	-2.628582	-2.201428
H	-0.104730	-0.919268	-2.547446
H	-2.733601	-1.108410	2.558607
H	0.921101	-2.417896	0.760132
H	-0.521188	-2.154274	2.766185
H	5.397222	0.775917	0.440646
H	1.625929	2.329029	-0.916096
H	6.055074	3.014076	1.155583
H	2.305282	4.568948	-0.201892
H	4.522275	4.932723	0.842242
H	4.397578	-0.235174	-3.155684
H	5.592120	-1.496888	-3.484403
H	3.858615	-1.888183	-3.527293

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	1.324257
O1	C11	1.460839
O2	N7	1.356279
O2	C20	1.418380
O3	C15	1.212711
N4	H40	1.011057
N4	C16	1.388893
N4	C15	1.363440
N5	C17	1.325721
N5	C16	1.329065
N6	N9	1.321558
N6	C22	1.333355
N6	C30	1.447012
N7	C18	1.275275
N8	N10	1.331306
N8	C22	1.310557
N9	N10	1.274936
C11	C13	1.521726
C11	C12	1.521625
C11	C14	1.521771
C12	H31	1.090984
C12	H32	1.089461
C12	H33	1.090936
C13	H35	1.090843
C13	H36	1.091377
C13	H34	1.088358
C14	H37	1.091277
C14	H38	1.088243
C14	H39	1.090896
C16	C21	1.394010
C17	C23	1.387195
C17	C20	1.503954
C18	C19	1.469909
C18	C22	1.473639
C19	C25	1.394102
C19	C26	1.398680
C20	H41	1.091436
C20	H42	1.092110
C21	C24	1.383472
C21	H43	1.076286
C23	H44	1.081157
C23	C24	1.384780
C24	H45	1.081967
C25	C27	1.388182
C25	H46	1.081783
C26	C28	1.382542
C26	H47	1.081335
C27	H48	1.081809
C27	C29	1.385544
C28	H49	1.081859
C28	C29	1.391127
C29	H50	1.082194
C30	H51	1.086527
C30	H52	1.085891
C30	H53	1.087567

Solvation input


CPCM Dielectric	-0.04705505Eh
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	-1384.99814444	Eh
Nuclear Repulsion	2758.86903265	Eh
Electronic Energy	-4143.86717709	Eh
One Electron Energy	-7367.69805668	Eh
Two Electron Energy	3223.83087958	Eh
Potential Energy	-2764.21276582	Eh
Kinetic Energy	1379.21462138	Eh
Virial Ratio	2.00419335
Dispersion correction	-0.024931873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.53308	35.30773	-1.22535
y	15.35776	-13.28709	2.07067
z	0.96810	-3.54980	-2.58171
μ [Debye]			8.97020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99814444	Eh
Final Single Point Energy	-1385.02307631
CPCM Dielectric	-0.04705505	Eh
Nuclear Repulsion	2758.86903265	Eh
Dispersion correction	-0.024931873	Eh

Report data

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