picarbutrazox_E_CONF223_gas

Title:	picarbutrazox_E_CONF223_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401539
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_CONF223_gas
O	-4.711979	1.758854	-3.090846
O	2.539863	-0.369362	-0.539012
O	-4.401214	2.704514	-1.056772
N	-2.812982	1.405893	-2.063892
N	-0.692518	0.788810	-1.599711
N	0.998495	-3.228441	2.063299
N	2.051696	-1.366117	0.231319
N	2.912070	-3.357349	3.021941
N	0.924897	-4.163026	3.001480
N	2.067279	-4.226623	3.561958
C	-6.029661	2.312396	-3.343449
C	-5.978653	3.834939	-3.397901
C	-6.373332	1.754367	-4.718807
C	-7.036677	1.816311	-2.312593
C	-4.028911	2.030127	-1.982195
C	-1.758768	1.444726	-1.163783
C	0.401272	0.752538	-0.853782
C	2.789901	-1.679183	1.224528
C	4.094177	-1.081920	1.580797
C	1.562195	0.023703	-1.476820
C	-1.791626	2.089005	0.074477
C	2.246975	-2.731258	2.080573
C	0.485577	1.370596	0.384099
C	-0.642316	2.037824	0.839544
C	5.110478	-0.965381	0.635641
C	4.312457	-0.620215	2.876027
C	6.321817	-0.390651	0.981705
C	5.519069	-0.030230	3.213948
C	6.525940	0.085751	2.268145
C	-0.160674	-2.913311	1.259992
H	-6.940045	4.214122	-3.746407
H	-5.217715	4.175626	-4.101767
H	-5.778025	4.279302	-2.426287
H	-6.386544	0.663920	-4.712961
H	-7.360673	2.098825	-5.025331
H	-5.655747	2.082942	-5.471459
H	-6.845438	2.216742	-1.320123
H	-7.034109	0.726719	-2.256490
H	-8.038825	2.126798	-2.610777
H	-2.607040	0.885222	-2.902864
H	1.191442	-0.833987	-2.044640
H	2.084774	0.684783	-2.171592
H	-2.671424	2.606564	0.417588
H	1.393560	1.343148	0.969143
H	-0.626449	2.530068	1.803172
H	4.965088	-1.336796	-0.368958
H	3.541055	-0.724756	3.626554
H	7.108437	-0.313872	0.243075
H	5.675347	0.328895	4.222097
H	7.471191	0.539716	2.534720
H	-0.002950	-3.202559	0.224672
H	-0.996898	-3.466861	1.675673
H	-0.368796	-1.847119	1.292508

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	1.330142
O1	C11	1.451380
O2	C20	1.410609
O2	N7	1.351013
O3	C15	1.204083
N4	C16	1.386748
N4	C15	1.369243
N4	H40	1.008655
N5	C16	1.325575
N5	C17	1.324425
N6	C30	1.445089
N6	C22	1.343946
N6	N9	1.326292
N7	C18	1.276488
N8	C22	1.311684
N8	N10	1.326999
N9	N10	1.274055
C11	C12	1.524370
C11	C13	1.523521
C11	C14	1.524088
C12	H33	1.087080
C12	H32	1.091110
C12	H31	1.090647
C13	H36	1.090585
C13	H34	1.090543
C13	H35	1.089702
C14	H38	1.091038
C14	H37	1.087159
C14	H39	1.090695
C16	C21	1.396232
C17	C23	1.386165
C17	C20	1.505696
C18	C19	1.478102
C18	C22	1.460973
C19	C26	1.392278
C19	C25	1.392756
C20	H42	1.092165
C20	H41	1.093394
C21	H43	1.076864
C21	C24	1.381615
C23	H44	1.080492
C23	C24	1.387359
C24	H45	1.082190
C25	H46	1.080882
C25	C27	1.384708
C26	C28	1.384986
C26	H47	1.081333
C27	C29	1.386922
C27	H48	1.081776
C28	H49	1.081554
C28	C29	1.386284
C29	H50	1.081964
C30	H51	1.086475
C30	H53	1.086801
C30	H52	1.085578

Total SCF energy

	Value	Units
Total Energy	-1384.97262502	Eh
Nuclear Repulsion	2754.91294050	Eh
Electronic Energy	-4139.88556553	Eh
One Electron Energy	-7358.65292069	Eh
Two Electron Energy	3218.76735516	Eh
Potential Energy	-2764.26795585	Eh
Kinetic Energy	1379.29533082	Eh
Virial Ratio	2.00411608
Dispersion correction	-0.025107689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.36845	30.47883	-0.88962
y	18.69276	-17.09321	1.59955
z	-20.58289	18.63158	-1.95131
μ [Debye]			6.80025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97262502	Eh
Final Single Point Energy	-1384.99773271
Nuclear Repulsion	2754.9129405	Eh
Dispersion correction	-0.025107689	Eh

Report data

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