picarbutrazox_E_CONF322_gas

Title:	picarbutrazox_E_CONF322_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401491
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_CONF322_gas
O	-3.530095	2.898168	-0.636947
O	2.718527	0.143782	-0.323048
O	-3.785032	1.515691	-2.412559
N	-1.785346	1.781911	-1.337147
N	0.325552	1.042846	-1.634209
N	1.491625	-3.776410	0.340346
N	2.348001	-1.139571	-0.144125
N	1.854130	-3.513785	2.436009
N	1.232750	-4.926865	0.949020
N	1.455568	-4.755693	2.190869
C	-4.903570	3.362517	-0.566783
C	-5.296128	4.097346	-1.843164
C	-5.850657	2.208378	-0.261099
C	-4.872443	4.336023	0.604806
C	-3.118620	2.020968	-1.546465
C	-0.922352	0.986205	-2.073050
C	1.265008	0.340266	-2.252020
C	2.263933	-1.500000	1.076714
C	2.489797	-0.644774	2.262160
C	2.658564	0.463217	-1.697232
C	-1.303660	0.204272	-3.169245
C	1.881895	-2.896412	1.278759
C	0.996980	-0.460390	-3.348595
C	-0.313733	-0.517029	-3.803993
C	1.809144	0.564082	2.390405
C	3.374296	-1.041499	3.260364
C	2.007097	1.357367	3.507942
C	3.582711	-0.235426	4.367548
C	2.897285	0.962474	4.495859
C	1.313962	-3.658703	-1.088191
H	-6.267002	4.572814	-1.698559
H	-5.375176	3.431700	-2.699174
H	-4.577758	4.884283	-2.077322
H	-5.528150	1.662024	0.626381
H	-6.846272	2.604494	-0.057751
H	-5.932735	1.509653	-1.090201
H	-5.864275	4.758104	0.764215
H	-4.184430	5.161232	0.417379
H	-4.567918	3.839455	1.526768
H	-1.332076	2.277308	-0.584415
H	3.353840	-0.159329	-2.269566
H	2.998601	1.497988	-1.756193
H	-2.325937	0.170136	-3.506427
H	1.784600	-1.025822	-3.827687
H	-0.568809	-1.132525	-4.656742
H	1.119809	0.882168	1.619485
H	3.896019	-1.984368	3.179594
H	1.466727	2.289560	3.605681
H	4.275902	-0.551321	5.135511
H	3.053446	1.586670	5.365851
H	0.640756	-2.839517	-1.326714
H	2.265853	-3.476110	-1.579795
H	0.893609	-4.597700	-1.434670

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	1.451543
O1	C15	1.328915
O2	C20	1.412096
O2	N7	1.347701
O3	C15	1.203964
N4	C15	1.370614
N4	C16	1.385446
N4	H40	1.008701
N5	C16	1.324029
N5	C17	1.325853
N6	C30	1.444347
N6	N9	1.327044
N6	C22	1.344368
N7	C18	1.275705
N8	C22	1.311925
N8	N10	1.327133
N9	N10	1.273239
C11	C13	1.523960
C11	C14	1.523582
C11	C12	1.524213
C12	H33	1.090942
C12	H31	1.090677
C12	H32	1.087238
C13	H35	1.090645
C13	H34	1.090933
C13	H36	1.087365
C14	H38	1.090624
C14	H39	1.090564
C14	H37	1.089630
C16	C21	1.399449
C17	C23	1.383967
C17	C20	1.504960
C18	C19	1.479090
C18	C22	1.461760
C19	C26	1.391453
C19	C25	1.393222
C20	H42	1.090804
C20	H41	1.094778
C21	H43	1.076990
C21	C24	1.379542
C23	H44	1.081475
C23	C24	1.388727
C24	H45	1.082164
C25	C27	1.384693
C25	H46	1.081979
C26	H47	1.080611
C26	C28	1.385297
C27	C29	1.387211
C27	H48	1.081913
C28	H49	1.081698
C28	C29	1.386087
C29	H50	1.082078
C30	H52	1.086789
C30	H51	1.086814
C30	H53	1.085569

Total SCF energy

	Value	Units
Total Energy	-1384.97038698	Eh
Nuclear Repulsion	2831.71456468	Eh
Electronic Energy	-4216.68495166	Eh
One Electron Energy	-7512.44317742	Eh
Two Electron Energy	3295.75822577	Eh
Potential Energy	-2764.27063120	Eh
Kinetic Energy	1379.30024422	Eh
Virial Ratio	2.00411088
Dispersion correction	-0.025660747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.68387	25.42553	-0.25834
y	23.57283	-21.56557	2.00726
z	-5.86476	4.38014	-1.48462
μ [Debye]			6.37982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97038698	Eh
Final Single Point Energy	-1384.99604772
Nuclear Repulsion	2831.71456468	Eh
Dispersion correction	-0.025660747	Eh

Report data

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