picarbutrazox_E_CONF85_water

Title:	picarbutrazox_E_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401100
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_CONF85_water
O	-4.483529	0.838280	-2.783221
O	2.850887	-0.574493	-0.680657
O	-3.839653	2.575959	-1.486418
N	-2.376734	0.977948	-2.212447
N	-0.168550	0.564702	-1.956304
N	0.228150	-2.095492	2.186752
N	2.012198	-1.216067	0.158826
N	1.926514	-2.798762	3.291556
N	-0.216425	-2.817548	3.201616
N	0.803046	-3.228343	3.850019
C	-5.897840	1.192326	-2.884618
C	-6.559896	1.188335	-1.514507
C	-6.071275	2.520933	-3.605047
C	-6.465396	0.065168	-3.734951
C	-3.604725	1.560064	-2.105382
C	-1.174655	1.374001	-1.640066
C	1.040058	0.809942	-1.470706
C	2.487342	-1.434716	1.321886
C	3.836998	-1.087349	1.809210
C	2.127906	-0.162981	-1.835125
C	-1.011337	2.484155	-0.813246
C	1.567387	-2.091411	2.244018
C	1.310856	1.892860	-0.646465
C	0.258740	2.732069	-0.322618
C	4.977895	-1.519682	1.136899
C	3.966699	-0.307478	2.956295
C	6.233995	-1.172827	1.610905
C	5.224291	0.048312	3.418494
C	6.359894	-0.385897	2.747886
C	-0.697876	-1.463103	1.268158
H	-7.640850	1.251596	-1.646990
H	-6.259964	2.027483	-0.890116
H	-6.349458	0.261075	-0.978538
H	-5.537667	2.524068	-4.557361
H	-7.130298	2.668670	-3.821802
H	-5.737258	3.373071	-3.015735
H	-6.336459	-0.904337	-3.251480
H	-5.991753	0.027750	-4.716988
H	-7.532678	0.223302	-3.885861
H	-2.312354	0.133625	-2.765147
H	1.709454	-1.024260	-2.359695
H	2.874360	0.303357	-2.479425
H	-1.829287	3.133896	-0.553961
H	2.307712	2.074011	-0.267994
H	0.421128	3.588054	0.319031
H	4.891884	-2.142699	0.256560
H	3.084294	0.032639	3.483802
H	7.116840	-1.518922	1.090147
H	5.316084	0.661901	4.304729
H	7.341819	-0.114498	3.112565
H	-0.717820	-1.991637	0.320113
H	-1.683524	-1.494313	1.721223
H	-0.411940	-0.427585	1.106257

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	1.323909
O1	C11	1.461474
O2	N7	1.348980
O2	C20	1.422969
O3	C15	1.212580
N4	H40	1.011189
N4	C15	1.363189
N4	C16	1.389054
N5	C17	1.325399
N5	C16	1.329368
N6	C22	1.340467
N6	C30	1.449571
N6	N9	1.322483
N7	C18	1.275256
N8	N10	1.326123
N8	C22	1.314022
N9	N10	1.276127
C11	C12	1.521689
C11	C13	1.521280
C11	C14	1.521733
C12	H31	1.090878
C12	H32	1.088114
C12	H33	1.091493
C13	H36	1.088575
C13	H35	1.091026
C13	H34	1.091627
C14	H38	1.090933
C14	H39	1.089436
C14	H37	1.091013
C16	C21	1.393824
C17	C20	1.504259
C17	C23	1.387594
C18	C19	1.476387
C18	C22	1.458730
C19	C25	1.393040
C19	C26	1.393135
C20	H42	1.090774
C20	H41	1.091823
C21	H43	1.076306
C21	C24	1.383934
C23	C24	1.384231
C23	H44	1.081563
C24	H45	1.082032
C25	H46	1.081917
C25	C27	1.386642
C26	C28	1.386273
C26	H47	1.082858
C27	C29	1.388465
C27	H48	1.081844
C28	C29	1.388469
C28	H49	1.081818
C29	H50	1.082047
C30	H53	1.086402
C30	H52	1.085239
C30	H51	1.085604

Solvation input


CPCM Dielectric	-0.04709684Eh
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	-1384.99760086	Eh
Nuclear Repulsion	2809.86015988	Eh
Electronic Energy	-4194.85776073	Eh
One Electron Energy	-7468.90510876	Eh
Two Electron Energy	3274.04734802	Eh
Potential Energy	-2764.22364788	Eh
Kinetic Energy	1379.22604702	Eh
Virial Ratio	2.00418463
Dispersion correction	-0.026298345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.00520	28.60523	-0.39996
y	12.68578	-10.90073	1.78504
z	-18.07545	15.38051	-2.69494
μ [Debye]			8.27902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99760086	Eh
Final Single Point Energy	-1385.0238992
CPCM Dielectric	-0.04709684	Eh
Nuclear Repulsion	2809.86015988	Eh
Dispersion correction	-0.026298345	Eh

Report data

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