picarbutrazox_E_CONF476_water

Title:	picarbutrazox_E_CONF476_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401122
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_CONF476_water
O	-3.746899	3.434371	-1.012220
O	2.459565	0.102102	-0.225681
O	-4.180097	1.559702	-2.204536
N	-2.089953	2.076426	-1.434127
N	-0.021307	1.185677	-1.602787
N	2.253384	-4.046335	0.278215
N	2.465235	-1.239972	-0.124709
N	2.932983	-3.776208	2.293370
N	2.425280	-5.243315	0.815047
N	2.829732	-5.067672	2.011852
C	-5.107521	3.962588	-0.963212
C	-5.628864	4.260645	-2.361259
C	-6.022695	3.019459	-0.196757
C	-4.931915	5.260555	-0.188228
C	-3.425491	2.294304	-1.603846
C	-1.298200	1.051163	-1.933818
C	0.861713	0.288916	-2.031242
C	2.560667	-1.679248	1.069748
C	2.677221	-0.867725	2.300162
C	2.280964	0.492697	-1.588186
C	-1.763874	-0.013447	-2.709072
C	2.574817	-3.131636	1.204619
C	0.505349	-0.790601	-2.820749
C	-0.834887	-0.934405	-3.152322
C	3.696994	0.070782	2.440795
C	1.758703	-1.045296	3.331915
C	3.794514	0.820501	3.603093
C	1.854020	-0.286288	4.488269
C	2.872446	0.646919	4.626333
C	1.785831	-3.914456	-1.086870
H	-6.548774	4.840256	-2.275788
H	-5.861925	3.363445	-2.930675
H	-4.914750	4.859710	-2.928401
H	-6.245809	2.104678	-0.742948
H	-5.591599	2.753428	0.769701
H	-6.970236	3.524862	-0.005649
H	-4.534475	5.078027	0.811245
H	-5.895943	5.756015	-0.078262
H	-4.260774	5.946799	-0.706719
H	-1.576340	2.768011	-0.904855
H	2.976967	-0.051761	-2.228506
H	2.542700	1.549615	-1.610795
H	-2.803618	-0.123170	-2.966004
H	1.249369	-1.497367	-3.161400
H	-1.160584	-1.767345	-3.761080
H	4.428797	0.205638	1.655524
H	0.962499	-1.771340	3.230128
H	4.593942	1.541635	3.708954
H	1.132698	-0.426412	5.282238
H	2.950062	1.234999	5.531263
H	0.910983	-3.272306	-1.122952
H	2.566261	-3.504718	-1.720037
H	1.518871	-4.905950	-1.437320

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	1.460379
O1	C15	1.324038
O2	C20	1.428595
O2	N7	1.345879
O3	C15	1.212394
N4	H40	1.011047
N4	C16	1.388426
N4	C15	1.363795
N5	C17	1.329465
N5	C16	1.325945
N6	N9	1.323064
N6	C30	1.448950
N6	C22	1.340976
N7	C18	1.276244
N8	C22	1.314966
N8	N10	1.325818
N9	N10	1.275451
C11	C12	1.521569
C11	C14	1.521892
C11	C13	1.521344
C12	H31	1.090637
C12	H32	1.087897
C12	H33	1.091095
C13	H36	1.090774
C13	H35	1.091172
C13	H34	1.088544
C14	H39	1.090960
C14	H38	1.089460
C14	H37	1.090973
C16	C21	1.396877
C17	C23	1.384079
C17	C20	1.500699
C18	C19	1.478537
C18	C22	1.458705
C19	C25	1.393022
C19	C26	1.392739
C20	H41	1.091267
C20	H42	1.089079
C21	H43	1.076625
C21	C24	1.381177
C23	C24	1.388111
C23	H44	1.081262
C24	H45	1.081875
C25	C27	1.386552
C25	H46	1.081837
C26	H47	1.082331
C26	C28	1.386482
C27	C29	1.388294
C27	H48	1.081816
C28	C29	1.388211
C28	H49	1.081816
C29	H50	1.082017
C30	H51	1.085826
C30	H53	1.084962
C30	H52	1.085291

Solvation input


CPCM Dielectric	-0.05058378Eh
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	-1384.99761706	Eh
Nuclear Repulsion	2778.53576190	Eh
Electronic Energy	-4163.53337896	Eh
One Electron Energy	-7406.77380587	Eh
Two Electron Energy	3243.24042691	Eh
Potential Energy	-2764.22503915	Eh
Kinetic Energy	1379.22742210	Eh
Virial Ratio	2.00418364
Dispersion correction	-0.025005602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.27172	28.33092	-0.94080
y	26.53084	-23.88703	2.64382
z	-7.04422	5.05182	-1.99240
μ [Debye]			8.74782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99761706	Eh
Final Single Point Energy	-1385.02262266
CPCM Dielectric	-0.05058378	Eh
Nuclear Repulsion	2778.5357619	Eh
Dispersion correction	-0.025005602	Eh

Report data

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