picarbutrazox_E_CONF85_gas

Title:	picarbutrazox_E_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401414
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_CONF85_gas
O	-4.542666	0.895637	-2.944179
O	2.793154	-0.621568	-0.628489
O	-3.939025	2.557117	-1.529676
N	-2.458517	0.989582	-2.284719
N	-0.284167	0.505640	-1.915134
N	0.354061	-2.067520	2.394411
N	2.022677	-1.232888	0.297866
N	2.088503	-2.669538	3.503152
N	-0.055756	-2.728962	3.468059
N	0.984379	-3.078929	4.116200
C	-5.943858	1.261305	-3.054242
C	-6.637617	1.181814	-1.699721
C	-6.098104	2.638945	-3.687314
C	-6.502244	0.193606	-3.986636
C	-3.689760	1.581333	-2.189590
C	-1.284796	1.330432	-1.629768
C	0.899468	0.701486	-1.356880
C	2.576900	-1.421888	1.430633
C	3.955812	-1.075779	1.826983
C	1.978275	-0.279819	-1.733866
C	-1.147037	2.404678	-0.750173
C	1.697094	-2.039128	2.422180
C	1.147877	1.741078	-0.471608
C	0.096641	2.593169	-0.175368
C	5.045404	-1.403977	1.023658
C	4.173602	-0.402319	3.026282
C	6.328225	-1.061078	1.416381
C	5.455478	-0.043456	3.405969
C	6.536203	-0.373863	2.602756
C	-0.606901	-1.505908	1.471594
H	-7.712946	1.296820	-1.841452
H	-6.307407	1.959375	-1.015624
H	-6.472449	0.210501	-1.230899
H	-5.552857	2.698961	-4.630103
H	-7.151423	2.817827	-3.906198
H	-5.753579	3.436765	-3.033931
H	-6.385173	-0.804378	-3.562793
H	-6.005739	0.213551	-4.957303
H	-7.565787	0.363955	-4.151504
H	-2.369644	0.175805	-2.873972
H	1.520849	-1.167189	-2.178660
H	2.663012	0.157222	-2.463619
H	-1.972014	3.059664	-0.526519
H	2.123990	1.875215	-0.026446
H	0.242553	3.416688	0.511503
H	4.898354	-1.944404	0.099526
H	3.339805	-0.159142	3.670665
H	7.169016	-1.332244	0.792203
H	5.610007	0.484112	4.337409
H	7.539385	-0.103851	2.904921
H	-0.591502	-2.035826	0.523610
H	-1.585081	-1.597323	1.933142
H	-0.385446	-0.458163	1.283644

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	1.329298
O1	C11	1.452297
O2	N7	1.351103
O2	C20	1.415160
O3	C15	1.204066
N4	H40	1.008638
N4	C15	1.369371
N4	C16	1.386636
N5	C16	1.327770
N5	C17	1.323252
N6	N9	1.325962
N6	C22	1.343620
N6	C30	1.445838
N7	C18	1.275165
N8	N10	1.327599
N8	C22	1.311151
N9	N10	1.274537
C11	C12	1.523925
C11	C13	1.523963
C11	C14	1.523527
C12	H31	1.090709
C12	H32	1.087027
C12	H33	1.091111
C13	H36	1.087255
C13	H35	1.090592
C13	H34	1.090755
C14	H38	1.090463
C14	H39	1.089644
C14	H37	1.090560
C16	C21	1.395231
C17	C20	1.506288
C17	C23	1.387863
C18	C19	1.475901
C18	C22	1.462262
C19	C26	1.392587
C19	C25	1.392931
C20	H42	1.091975
C20	H41	1.092934
C21	H43	1.076854
C21	C24	1.382991
C23	C24	1.385249
C23	H44	1.081184
C24	H45	1.082250
C25	C27	1.384717
C25	H46	1.080604
C26	C28	1.384251
C26	H47	1.081472
C27	H48	1.081693
C27	C29	1.386725
C28	H49	1.081567
C28	C29	1.386465
C29	H50	1.081935
C30	H51	1.086151
C30	H52	1.085458
C30	H53	1.087261

Total SCF energy

	Value	Units
Total Energy	-1384.97208161	Eh
Nuclear Repulsion	2798.93488734	Eh
Electronic Energy	-4183.90696895	Eh
One Electron Energy	-7446.65846753	Eh
Two Electron Energy	3262.75149858	Eh
Potential Energy	-2764.27671036	Eh
Kinetic Energy	1379.30462875	Eh
Virial Ratio	2.00410892
Dispersion correction	-0.026122784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.45890	29.03907	-0.41983
y	12.50007	-11.19709	1.30298
z	-19.46294	17.34046	-2.12248
μ [Debye]			6.41970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97208161	Eh
Final Single Point Energy	-1384.9982044
Nuclear Repulsion	2798.93488734	Eh
Dispersion correction	-0.026122784	Eh

Report data

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