picarbutrazox_Z_CONF190_gas

Title:	picarbutrazox_Z_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401071
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_Z_CONF190_gas
O	-5.988413	0.636609	0.278926
O	1.609896	-0.774883	-1.714652
O	-4.983970	-0.344021	2.054914
N	-3.904271	-0.002050	0.070750
N	-1.828099	-0.380325	-0.731107
N	4.415969	-1.670380	-1.866623
N	2.095160	0.341234	-1.113730
N	4.225087	-1.936001	0.248922
N	4.959004	-2.840278	-1.558301
N	4.839915	-2.984491	-0.300027
C	-7.269212	0.869694	0.918640
C	-7.927533	-0.445597	1.319262
C	-7.121486	1.814594	2.105659
C	-8.082511	1.542983	-0.180136
C	-4.974093	0.059747	0.920588
C	-2.632881	-0.504879	0.313620
C	-0.580889	-0.819330	-0.648147
C	3.270314	0.181797	-0.646300
C	3.944851	1.327883	-0.014996
C	0.217564	-0.657042	-1.914598
C	-2.219500	-1.077724	1.517965
C	3.957293	-1.119419	-0.738058
C	-0.066237	-1.412002	0.493102
C	-0.915844	-1.529531	1.583777
C	3.430937	2.617653	-0.172321
C	5.098022	1.148422	0.746448
C	4.058876	3.696899	0.419210
C	5.723185	2.235820	1.338358
C	5.208922	3.511216	1.176451
C	4.338245	-1.211111	-3.230526
H	-7.978735	-1.130158	0.471406
H	-8.949977	-0.250835	1.645256
H	-7.406287	-0.940185	2.134947
H	-6.583357	1.361257	2.934338
H	-6.604923	2.730235	1.813770
H	-8.111592	2.097833	2.464941
H	-9.082811	1.772955	0.186043
H	-8.185658	0.895818	-1.051795
H	-7.620321	2.477409	-0.500243
H	-4.017130	0.376482	-0.857071
H	-0.036817	-1.454781	-2.615909
H	-0.030317	0.297771	-2.385026
H	-2.885686	-1.163207	2.359701
H	0.952601	-1.769205	0.543573
H	-0.556834	-1.980962	2.499374
H	2.537669	2.768088	-0.762479
H	5.501360	0.157670	0.904765
H	3.651370	4.690346	0.287116
H	6.614050	2.079372	1.931649
H	5.699521	4.358695	1.636498
H	4.241039	-0.128885	-3.243211
H	5.249217	-1.494012	-3.749306
H	3.479933	-1.651910	-3.732181

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	1.450520
O1	C15	1.331670
O2	C20	1.411543
O2	N7	1.357316
O3	C15	1.204085
N4	H40	1.008402
N4	C15	1.367685
N4	C16	1.388616
N5	C17	1.324817
N5	C16	1.324629
N6	C30	1.441250
N6	C22	1.337012
N6	N9	1.326126
N7	C18	1.274715
N8	N10	1.333675
N8	C22	1.308682
N9	N10	1.272098
C11	C13	1.524360
C11	C14	1.523838
C11	C12	1.524426
C12	H31	1.090919
C12	H33	1.087040
C12	H32	1.090686
C13	H35	1.091071
C13	H36	1.090696
C13	H34	1.087109
C14	H39	1.090523
C14	H37	1.089759
C14	H38	1.090528
C16	C21	1.396239
C17	C23	1.385127
C17	C20	1.505909
C18	C19	1.472093
C18	C22	1.474287
C19	C25	1.397271
C19	C26	1.393487
C20	H41	1.092215
C20	H42	1.092893
C21	H43	1.076861
C21	C24	1.381296
C23	C24	1.387522
C23	H44	1.080820
C24	H45	1.082126
C25	C27	1.381661
C25	H46	1.081131
C26	C28	1.386947
C26	H47	1.081358
C27	C29	1.389424
C27	H48	1.081872
C28	H49	1.081717
C28	C29	1.384672
C29	H50	1.081920
C30	H52	1.085834
C30	H53	1.087502
C30	H51	1.086657

Total SCF energy

	Value	Units
Total Energy	-1384.97247794	Eh
Nuclear Repulsion	2740.80847937	Eh
Electronic Energy	-4125.78095732	Eh
One Electron Energy	-7330.70149667	Eh
Two Electron Energy	3204.92053935	Eh
Potential Energy	-2764.25744145	Eh
Kinetic Energy	1379.28496350	Eh
Virial Ratio	2.00412352
Dispersion correction	-0.024768889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.98986	36.12225	-0.86761
y	13.34383	-11.58231	1.76152
z	2.55414	-3.94334	-1.38920
μ [Debye]			6.11384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97247794	Eh
Final Single Point Energy	-1384.99724683
Nuclear Repulsion	2740.80847937	Eh
Dispersion correction	-0.024768889	Eh

Report data

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