picarbutrazox_E_CONF68_water

Title:	picarbutrazox_E_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401108
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_CONF68_water
O	-4.260587	0.726303	-1.996701
O	2.916990	-0.473031	-0.745512
O	-3.455502	2.819443	-1.701065
N	-2.090767	1.004302	-1.946290
N	0.141825	0.656857	-2.010358
N	-0.031819	-2.430510	1.521466
N	1.965723	-1.183865	-0.107568
N	1.496578	-2.877117	2.957590
N	-0.562545	-3.202188	2.455937
N	0.356243	-3.458765	3.302986
C	-5.680308	1.057871	-1.894787
C	-6.100738	2.009416	-3.005654
C	-6.354979	-0.292468	-2.087561
C	-6.006347	1.605593	-0.512797
C	-3.300131	1.628096	-1.863405
C	-0.819942	1.552159	-1.821374
C	1.410814	1.025923	-1.889096
C	2.253123	-1.462263	1.103656
C	3.494906	-1.092748	1.817099
C	2.449205	-0.050385	-2.027337
C	-0.550131	2.886699	-1.516457
C	1.256290	-2.232089	1.837036
C	1.783566	2.327794	-1.592283
C	0.776449	3.262198	-1.409923
C	3.419702	-0.283579	2.947483
C	4.733801	-1.544363	1.370663
C	4.576339	0.078280	3.621648
C	5.887051	-1.190792	2.055581
C	5.810793	-0.377014	3.178172
C	-0.841347	-1.936350	0.424596
H	-5.775002	1.644517	-3.980843
H	-5.723807	3.020487	-2.867734
H	-7.189553	2.067397	-3.024759
H	-6.049842	-1.005260	-1.320091
H	-7.435878	-0.174188	-2.021329
H	-6.124955	-0.717719	-3.065680
H	-5.627551	0.946577	0.269786
H	-7.089740	1.657923	-0.401325
H	-5.613983	2.606488	-0.345607
H	-2.093096	0.001344	-2.078370
H	2.060152	-0.900265	-2.590022
H	3.338138	0.327634	-2.530616
H	-1.332409	3.610083	-1.363226
H	2.826781	2.600445	-1.509196
H	1.019827	4.290564	-1.178190
H	2.457321	0.068554	3.297625
H	4.799810	-2.185885	0.501311
H	4.511988	0.713026	4.495536
H	6.846904	-1.551909	1.710693
H	6.712558	-0.100704	3.708624
H	-1.873590	-2.196476	0.636404
H	-0.749710	-0.856467	0.355843
H	-0.536350	-2.392738	-0.512430

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	1.461483
O1	C15	1.324188
O2	N7	1.348023
O2	C20	1.428470
O3	C15	1.212354
N4	H40	1.011620
N4	C15	1.363287
N4	C16	1.389513
N5	C17	1.327120
N5	C16	1.327508
N6	C22	1.340962
N6	N9	1.323024
N6	C30	1.450053
N7	C18	1.275605
N8	C22	1.315082
N8	N10	1.325887
N9	N10	1.275733
C11	C12	1.521915
C11	C14	1.521906
C11	C13	1.521762
C12	H32	1.087825
C12	H33	1.090525
C12	H31	1.090985
C13	H34	1.090959
C13	H35	1.089367
C13	H36	1.091085
C14	H39	1.087976
C14	H38	1.090369
C14	H37	1.090974
C16	C21	1.395267
C17	C20	1.501934
C17	C23	1.386330
C18	C19	1.479043
C18	C22	1.457448
C19	C25	1.392185
C19	C26	1.392165
C20	H42	1.089215
C20	H41	1.090996
C21	H43	1.076440
C21	C24	1.382810
C23	C24	1.385875
C23	H44	1.081453
C24	H45	1.081882
C25	H46	1.082947
C25	C27	1.386813
C26	H47	1.082442
C26	C28	1.387123
C27	H48	1.082000
C27	C29	1.388467
C28	H49	1.081976
C28	C29	1.388618
C29	H50	1.082084
C30	H52	1.085943
C30	H51	1.085382
C30	H53	1.085970

Solvation input


CPCM Dielectric	-0.04908656Eh
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	-1384.99642801	Eh
Nuclear Repulsion	2831.99737621	Eh
Electronic Energy	-4216.99380422	Eh
One Electron Energy	-7513.41194462	Eh
Two Electron Energy	3296.41814040	Eh
Potential Energy	-2764.21600399	Eh
Kinetic Energy	1379.21957598	Eh
Virial Ratio	2.00418849
Dispersion correction	-0.025916426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.50008	27.27471	-0.22536
y	11.61876	-10.00761	1.61115
z	-12.26511	9.83555	-2.42956
μ [Debye]			7.43203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99642801	Eh
Final Single Point Energy	-1385.02234443
CPCM Dielectric	-0.04908656	Eh
Nuclear Repulsion	2831.99737621	Eh
Dispersion correction	-0.025916426	Eh

Report data

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