picarbutrazox_Z_CONF231_water

Title:	picarbutrazox_Z_CONF231_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400819
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_CONF231_water
O	-6.212904	0.398141	0.571654
O	1.478991	0.139111	-1.615804
O	-5.099634	-0.829514	2.111896
N	-4.045695	0.200016	0.363661
N	-1.931694	0.290136	-0.431575
N	4.071648	-1.161389	-2.495694
N	2.269520	0.894724	-0.811642
N	3.765037	-2.084690	-0.587879
N	4.273857	-2.459669	-2.642590
N	4.089913	-2.997649	-1.501069
C	-7.555003	0.223221	1.123077
C	-7.957339	-1.244658	1.126072
C	-7.655824	0.849732	2.506070
C	-8.423418	0.993113	0.138842
C	-5.132639	-0.143890	1.112700
C	-2.725463	-0.204770	0.508338
C	-0.644790	-0.038585	-0.444124
C	3.422837	0.376494	-0.637598
C	4.435720	1.086588	0.154827
C	0.132322	0.566868	-1.581036
C	-2.256622	-1.052198	1.513315
C	3.750382	-0.937085	-1.221435
C	-0.081618	-0.886820	0.494801
C	-0.916409	-1.383654	1.485947
C	4.145149	2.313439	0.760809
C	5.715300	0.549943	0.297354
C	5.114062	2.978633	1.489579
C	6.683442	1.221738	1.030286
C	6.387717	2.436234	1.628325
C	4.134373	-0.242028	-3.610700
H	-9.024690	-1.314909	1.338564
H	-7.436888	-1.830201	1.880768
H	-7.787482	-1.701836	0.150009
H	-8.701514	0.856750	2.815248
H	-7.096481	0.303174	3.262483
H	-7.309227	1.884047	2.494932
H	-8.141525	2.046096	0.095162
H	-9.465832	0.940025	0.451141
H	-8.355028	0.574589	-0.866514
H	-4.209248	0.789527	-0.441508
H	-0.301743	0.245922	-2.529870
H	0.075723	1.658581	-1.544912
H	-2.899506	-1.444587	2.282227
H	0.961156	-1.167076	0.470881
H	-0.518976	-2.043638	2.245739
H	3.161315	2.751278	0.659803
H	5.976352	-0.394749	-0.161661
H	4.876091	3.927238	1.952877
H	7.671035	0.790730	1.128767
H	7.142431	2.959910	2.199944
H	4.306234	0.762995	-3.237118
H	4.959911	-0.522885	-4.257258
H	3.203853	-0.268320	-4.172376

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	C11	1.461470
O1	C15	1.324198
O2	C20	1.413401
O2	N7	1.357411
O3	C15	1.212255
N4	C16	1.388451
N4	C15	1.364103
N4	H40	1.011222
N5	C17	1.328283
N5	C16	1.326061
N6	C30	1.446512
N6	N9	1.322119
N6	C22	1.333139
N7	C18	1.276320
N8	N10	1.331523
N8	C22	1.310956
N9	N10	1.275276
C11	C13	1.521628
C11	C14	1.521709
C11	C12	1.522022
C12	H31	1.090562
C12	H33	1.091129
C12	H32	1.087794
C13	H36	1.090899
C13	H34	1.090462
C13	H35	1.088003
C14	H38	1.089484
C14	H37	1.090938
C14	H39	1.091137
C16	C21	1.395681
C17	C23	1.385007
C17	C20	1.504342
C18	C22	1.474327
C18	C19	1.469048
C19	C25	1.398860
C19	C26	1.394857
C20	H42	1.093776
C20	H41	1.091652
C21	C24	1.380863
C21	H43	1.076334
C23	H44	1.080043
C23	C24	1.387837
C24	H45	1.082042
C25	H46	1.081589
C25	C27	1.382889
C26	H47	1.082260
C26	C28	1.387731
C27	C29	1.391274
C27	H48	1.082186
C28	C29	1.385678
C28	H49	1.082038
C29	H50	1.081933
C30	H52	1.085556
C30	H53	1.087216
C30	H51	1.085896

Solvation input


CPCM Dielectric	-0.04686186Eh
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	-1384.99856911	Eh
Nuclear Repulsion	2723.14081974	Eh
Electronic Energy	-4108.13938885	Eh
One Electron Energy	-7296.05031509	Eh
Two Electron Energy	3187.91092625	Eh
Potential Energy	-2764.19427914	Eh
Kinetic Energy	1379.19571003	Eh
Virial Ratio	2.00420742
Dispersion correction	-0.024814384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.80741	35.46115	-0.34626
y	9.55805	-6.49796	3.06009
z	5.57185	-6.99580	-1.42395
μ [Debye]			8.62402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99856911	Eh
Final Single Point Energy	-1385.02338349
CPCM Dielectric	-0.04686186	Eh
Nuclear Repulsion	2723.14081974	Eh
Dispersion correction	-0.024814384	Eh

Report data

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