picarbutrazox_E_CONF243_gas

Title:	picarbutrazox_E_CONF243_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401529
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_CONF243_gas
O	-2.452606	2.229210	0.343477
O	3.310776	-0.546756	-0.224052
O	-2.593723	2.214156	-1.917041
N	-0.686644	1.633087	-0.802310
N	1.319737	0.785353	-1.356477
N	0.773781	-3.861645	-0.168852
N	2.557244	-1.676537	-0.194742
N	0.189171	-3.340360	1.826475
N	-0.038506	-4.808688	0.280689
N	-0.377190	-4.485145	1.465321
C	-3.806494	2.685359	0.595633
C	-3.867872	2.746307	2.117006
C	-4.029563	4.074954	0.010582
C	-4.826821	1.679038	0.076027
C	-1.986014	2.048712	-0.890515
C	0.165987	1.239248	-1.820834
C	2.238021	0.340020	-2.193610
C	1.713893	-1.724067	0.761587
C	1.439049	-0.673232	1.762127
C	3.514888	-0.161694	-1.560355
C	-0.122227	1.295034	-3.186438
C	0.913243	-2.947535	0.805929
C	2.051672	0.332550	-3.567124
C	0.851030	0.831641	-4.052414
C	2.458994	-0.038403	2.462928
C	0.119869	-0.274276	1.970986
C	2.163220	0.985272	3.349377
C	-0.170618	0.764839	2.839053
C	0.852380	1.397389	3.531040
C	1.312343	-3.942034	-1.506678
H	-4.851002	3.090061	2.437473
H	-3.124405	3.436633	2.517546
H	-3.700002	1.763588	2.560299
H	-4.043716	4.070875	-1.076550
H	-4.989562	4.460895	0.355984
H	-3.257178	4.768752	0.346614
H	-4.621784	0.679801	0.462771
H	-4.849935	1.633836	-1.009851
H	-5.821490	1.964908	0.420266
H	-0.283798	1.522707	0.119076
H	3.938362	-0.983703	-2.148618
H	4.256130	0.639443	-1.518836
H	-1.061867	1.675423	-3.550773
H	2.812266	-0.050472	-4.234619
H	0.664126	0.852074	-5.118121
H	3.486231	-0.346248	2.330891
H	-0.686853	-0.771524	1.449623
H	2.963504	1.466312	3.895590
H	-1.197897	1.073504	2.978248
H	0.626722	2.204527	4.215318
H	1.106012	-3.026477	-2.054929
H	2.387315	-4.096593	-1.479887
H	0.828547	-4.782142	-1.995236

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	1.331549
O1	C11	1.450747
O2	C20	1.405575
O2	N7	1.358335
O3	C15	1.204341
N4	C16	1.385453
N4	H40	1.011643
N4	C15	1.367072
N5	C16	1.323929
N5	C17	1.319984
N6	C22	1.343594
N6	C30	1.444399
N6	N9	1.326193
N7	C18	1.275957
N8	C22	1.311528
N8	N10	1.327302
N9	N10	1.273868
C11	C12	1.523830
C11	C13	1.524145
C11	C14	1.524382
C12	H33	1.091066
C12	H32	1.090745
C12	H31	1.089684
C13	H35	1.090803
C13	H36	1.091262
C13	H34	1.087232
C14	H38	1.087064
C14	H37	1.090910
C14	H39	1.090683
C16	C21	1.396801
C17	C20	1.510999
C17	C23	1.386118
C18	C19	1.476778
C18	C22	1.462833
C19	C25	1.390833
C19	C26	1.393924
C20	H42	1.092238
C20	H41	1.095939
C21	H43	1.077200
C21	C24	1.382706
C23	C24	1.387854
C23	H44	1.082016
C24	H45	1.082165
C25	C27	1.386068
C25	H46	1.080471
C26	C28	1.384804
C26	H47	1.081608
C27	H48	1.081759
C27	C29	1.386053
C28	H49	1.081643
C28	C29	1.387620
C29	H50	1.081956
C30	H52	1.086357
C30	H51	1.086921
C30	H53	1.085601

Total SCF energy

	Value	Units
Total Energy	-1384.96631664	Eh
Nuclear Repulsion	2997.06655504	Eh
Electronic Energy	-4382.03287168	Eh
One Electron Energy	-7843.30441070	Eh
Two Electron Energy	3461.27153902	Eh
Potential Energy	-2764.27042602	Eh
Kinetic Energy	1379.30410938	Eh
Virial Ratio	2.00410512
Dispersion correction	-0.029807945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.11562	19.91430	0.79868
y	20.37335	-18.79386	1.57950
z	-0.31978	-0.81436	-1.13414
μ [Debye]			5.34321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96631664	Eh
Final Single Point Energy	-1384.99612459
Nuclear Repulsion	2997.06655504	Eh
Dispersion correction	-0.029807945	Eh

Report data

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