picarbutrazox_Z_CONF65_water

Title:	picarbutrazox_Z_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400765
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_CONF65_water
O	-5.042577	-0.417796	0.187160
O	1.867121	-0.696321	1.767543
O	-4.238142	-1.497542	-1.631745
N	-2.998358	-1.190796	0.263420
N	-0.887568	-1.677413	0.911897
N	1.585598	2.267766	1.367943
N	2.695683	-0.626051	0.702158
N	3.550792	2.295155	2.218658
N	1.622612	3.242511	2.259530
N	2.797015	3.251621	2.755646
C	-6.379888	-0.136708	-0.331672
C	-7.050080	0.572354	0.836005
C	-6.307556	0.796646	-1.530649
C	-7.125700	-1.425045	-0.649189
C	-4.120420	-1.071384	-0.502771
C	-1.798262	-1.819884	-0.041680
C	0.306500	-2.242976	0.763982
C	3.154394	0.544541	0.488537
C	4.049241	0.750442	-0.662038
C	1.299016	-2.002760	1.864028
C	-1.553800	-2.549428	-1.207746
C	2.784064	1.680233	1.350695
C	0.645894	-2.988320	-0.352101
C	-0.310840	-3.135131	-1.346523
C	4.830201	1.900178	-0.771053
C	4.124120	-0.216044	-1.670278
C	5.678606	2.072817	-1.855950
C	4.968997	-0.037117	-2.750308
C	5.753224	1.106951	-2.846925
C	0.374074	1.940433	0.648237
H	-7.100250	-0.068744	1.717319
H	-8.069344	0.843051	0.562605
H	-6.522260	1.488696	1.104225
H	-5.879386	0.325831	-2.412908
H	-7.316993	1.116750	-1.789416
H	-5.729077	1.691611	-1.297625
H	-8.171290	-1.185393	-0.843610
H	-7.099283	-2.114111	0.196118
H	-6.740786	-1.936683	-1.528282
H	-3.015107	-0.755966	1.176148
H	0.811822	-2.022376	2.837775
H	2.088882	-2.756081	1.853759
H	-2.297598	-2.667541	-1.976871
H	1.624372	-3.439352	-0.440248
H	-0.091054	-3.710605	-2.235910
H	4.796979	2.666785	-0.009088
H	3.509152	-1.104289	-1.616702
H	6.282731	2.967818	-1.921423
H	5.011322	-0.791604	-3.524700
H	6.413232	1.244219	-3.693163
H	-0.305206	1.387801	1.291041
H	-0.101505	2.858321	0.318099
H	0.623132	1.341143	-0.221820

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	1.461711
O1	C15	1.324219
O2	C20	1.427878
O2	N7	1.351480
O3	C15	1.212457
N4	H40	1.011153
N4	C16	1.388909
N4	C15	1.363940
N5	C17	1.329488
N5	C16	1.326262
N6	C30	1.446691
N6	C22	1.334846
N6	N9	1.321524
N7	C18	1.275279
N8	C22	1.311244
N8	N10	1.330926
N9	N10	1.274926
C11	C13	1.521160
C11	C12	1.521642
C11	C14	1.522125
C12	H33	1.090971
C12	H32	1.089460
C12	H31	1.090980
C13	H34	1.087831
C13	H35	1.090133
C13	H36	1.090826
C14	H37	1.090179
C14	H38	1.090896
C14	H39	1.087537
C16	C21	1.397035
C17	C23	1.384329
C17	C20	1.500964
C18	C19	1.472063
C18	C22	1.473179
C19	C26	1.398660
C19	C25	1.394158
C20	H42	1.091552
C20	H41	1.089002
C21	C24	1.381035
C21	H43	1.076448
C23	H44	1.081027
C23	C24	1.387721
C24	H45	1.081890
C25	C27	1.388019
C25	H46	1.081379
C26	C28	1.382858
C26	H47	1.081682
C27	C29	1.385820
C27	H48	1.081795
C28	C29	1.390409
C28	H49	1.082000
C29	H50	1.081930
C30	H53	1.085439
C30	H52	1.085212
C30	H51	1.086287

Solvation input


CPCM Dielectric	-0.04610364Eh
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	-1384.99687352	Eh
Nuclear Repulsion	2813.85604224	Eh
Electronic Energy	-4198.85291576	Eh
One Electron Energy	-7476.78697031	Eh
Two Electron Energy	3277.93405455	Eh
Potential Energy	-2764.21851962	Eh
Kinetic Energy	1379.22164610	Eh
Virial Ratio	2.00418731
Dispersion correction	-0.025973872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.08362	33.08237	-2.00125
y	-3.50141	1.98065	-1.52077
z	-12.28193	10.20949	-2.07244
μ [Debye]			8.28046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99687352	Eh
Final Single Point Energy	-1385.02284739
CPCM Dielectric	-0.04610364	Eh
Nuclear Repulsion	2813.85604224	Eh
Dispersion correction	-0.025973872	Eh

Report data

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