picarbutrazox_E_CONF272_water

Title:	picarbutrazox_E_CONF272_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401199
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_CONF272_water
O	-4.694741	1.412998	-2.512550
O	2.601115	-0.645666	-0.656079
O	-3.749958	3.219202	-1.531197
N	-2.575004	1.311788	-1.977150
N	-0.409926	0.678854	-1.795213
N	0.639682	-3.266108	1.970645
N	1.866308	-1.413978	0.176863
N	2.048986	-2.687956	3.480141
N	0.326506	-3.902360	3.087603
N	1.172040	-3.549993	3.975043
C	-6.038678	1.966065	-2.665655
C	-6.650052	2.294352	-1.311349
C	-6.022548	3.168370	-3.598004
C	-6.802199	0.819959	-3.312917
C	-3.694385	2.090400	-1.969949
C	-1.304211	1.620453	-1.508851
C	0.847408	0.838396	-1.406058
C	2.424476	-1.624304	1.304141
C	3.699893	-1.028439	1.760212
C	1.816470	-0.250871	-1.773254
C	-0.976907	2.771836	-0.794496
C	1.716774	-2.507444	2.220572
C	1.278653	1.953994	-0.702600
C	0.339525	2.923690	-0.396705
C	4.810861	-1.832064	1.993765
C	3.783996	0.347087	1.959166
C	6.003289	-1.260647	2.414643
C	4.974289	0.912340	2.389858
C	6.085997	0.110691	2.614508
C	-0.138326	-3.471132	0.765690
H	-6.588102	1.440820	-0.634437
H	-7.706611	2.526570	-1.449951
H	-6.188438	3.154380	-0.830914
H	-5.532162	2.926567	-4.542298
H	-7.050895	3.451919	-3.824815
H	-5.533273	4.038305	-3.164703
H	-6.812425	-0.064617	-2.674491
H	-6.370796	0.546684	-4.276919
H	-7.835714	1.119471	-3.483709
H	-2.645630	0.403786	-2.416109
H	1.290990	-1.106855	-2.200423
H	2.537160	0.110934	-2.508160
H	-1.707312	3.523634	-0.550182
H	2.313717	2.064926	-0.409460
H	0.628782	3.809014	0.153945
H	4.747035	-2.902285	1.842873
H	2.917518	0.974678	1.792468
H	6.866746	-1.888467	2.589774
H	5.032553	1.980741	2.550285
H	7.014673	0.554557	2.948262
H	0.508564	-3.776636	-0.051151
H	-0.856442	-4.258099	0.970188
H	-0.665393	-2.562389	0.491066

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	1.324387
O1	C11	1.461332
O2	C20	1.421130
O2	N7	1.350569
O3	C15	1.212347
N4	C16	1.389062
N4	H40	1.011010
N4	C15	1.363562
N5	C16	1.329796
N5	C17	1.325814
N6	C22	1.340956
N6	C30	1.448878
N6	N9	1.323061
N7	C18	1.275360
N8	C22	1.315091
N8	N10	1.325545
N9	N10	1.275398
C11	C13	1.521536
C11	C12	1.521741
C11	C14	1.521667
C12	H33	1.087912
C12	H32	1.090620
C12	H31	1.091130
C13	H36	1.088084
C13	H35	1.090569
C13	H34	1.091164
C14	H38	1.090911
C14	H39	1.089509
C14	H37	1.090948
C16	C21	1.393956
C17	C20	1.503468
C17	C23	1.387582
C18	C19	1.479778
C18	C22	1.456236
C19	C25	1.390903
C19	C26	1.392382
C20	H42	1.091047
C20	H41	1.091472
C21	C24	1.383579
C21	H43	1.076281
C23	C24	1.384140
C23	H44	1.081478
C24	H45	1.081981
C25	C27	1.387638
C25	H46	1.082689
C26	H47	1.082794
C26	C28	1.386291
C27	H48	1.081844
C27	C29	1.388292
C28	H49	1.081948
C28	C29	1.388886
C29	H50	1.082057
C30	H53	1.085832
C30	H52	1.084817
C30	H51	1.085831

Solvation input


CPCM Dielectric	-0.04846583Eh
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	-1384.99724083	Eh
Nuclear Repulsion	2770.36832736	Eh
Electronic Energy	-4155.36556819	Eh
One Electron Energy	-7390.31248450	Eh
Two Electron Energy	3234.94691630	Eh
Potential Energy	-2764.22415938	Eh
Kinetic Energy	1379.22691855	Eh
Virial Ratio	2.00418374
Dispersion correction	-0.025074344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.30062	28.76112	-0.53950
y	14.08434	-13.37117	0.71317
z	-18.78181	15.66194	-3.11987
μ [Debye]			8.24941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99724083	Eh
Final Single Point Energy	-1385.02231517
CPCM Dielectric	-0.04846583	Eh
Nuclear Repulsion	2770.36832736	Eh
Dispersion correction	-0.025074344	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License