picarbutrazox_E_CONF137_gas

Title:	picarbutrazox_E_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401569
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_CONF137_gas
O	-4.349554	0.799299	-2.348909
O	2.848324	-0.540635	-0.581562
O	-3.519741	2.843132	-1.832973
N	-2.181495	1.022185	-2.171282
N	0.022868	0.573259	-2.000768
N	-0.041616	-2.207336	1.893211
N	1.892821	-1.070025	0.207505
N	1.402296	-2.348395	3.471572
N	-0.637200	-2.750523	2.947010
N	0.232775	-2.829219	3.874071
C	-5.754638	1.163672	-2.316820
C	-6.070606	2.202966	-3.385968
C	-6.454697	-0.149937	-2.642327
C	-6.161548	1.637414	-0.926497
C	-3.382885	1.675459	-2.092166
C	-0.910057	1.512926	-1.914264
C	1.287969	0.887704	-1.765285
C	2.270043	-1.357942	1.391003
C	3.611583	-1.130585	1.970418
C	2.288021	-0.233637	-1.849193
C	-0.617274	2.838120	-1.588298
C	1.235968	-1.958494	2.230083
C	1.685499	2.172416	-1.426685
C	0.706843	3.150188	-1.343719
C	4.181463	0.139413	1.943563
C	4.311839	-2.181841	2.553674
C	5.434840	0.352529	2.492334
C	5.573016	-1.968725	3.085812
C	6.135766	-0.702097	3.058355
C	-0.786612	-1.988374	0.674851
H	-7.150973	2.339434	-3.446878
H	-5.726345	1.871826	-4.366797
H	-5.624126	3.170332	-3.168760
H	-6.223443	-0.917815	-1.903302
H	-7.534658	-0.004810	-2.645102
H	-6.164506	-0.522736	-3.625293
H	-5.721511	2.597379	-0.667958
H	-5.878753	0.907576	-0.166439
H	-7.246067	1.745624	-0.887719
H	-2.194716	0.040482	-2.401919
H	1.812651	-1.114669	-2.286282
H	3.143075	0.047969	-2.465416
H	-1.389344	3.586634	-1.527167
H	2.726203	2.400068	-1.239389
H	0.972848	4.167719	-1.089098
H	3.638928	0.968089	1.508939
H	3.870959	-3.167803	2.598606
H	5.864856	1.345170	2.478789
H	6.111263	-2.793568	3.532902
H	7.116871	-0.535268	3.483103
H	-0.783792	-0.936713	0.402410
H	-0.353633	-2.551882	-0.147218
H	-1.802121	-2.324290	0.860999

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	1.451915
O1	C15	1.329670
O2	N7	1.347541
O2	C20	1.419534
O3	C15	1.203898
N4	H40	1.008518
N4	C15	1.369804
N4	C16	1.386881
N5	C17	1.324692
N5	C16	1.326954
N6	C22	1.344480
N6	N9	1.326750
N6	C30	1.444771
N7	C18	1.275092
N8	N10	1.327018
N8	C22	1.311862
N9	N10	1.273771
C11	C12	1.524154
C11	C14	1.524141
C11	C13	1.523682
C12	H33	1.087346
C12	H31	1.090654
C12	H32	1.090961
C13	H34	1.090538
C13	H35	1.089672
C13	H36	1.090602
C14	H37	1.087202
C14	H39	1.090594
C14	H38	1.091020
C16	C21	1.395749
C17	C23	1.386782
C17	C20	1.504842
C18	C19	1.478899
C18	C22	1.460832
C19	C26	1.391289
C19	C25	1.392257
C20	H42	1.090940
C20	H41	1.092356
C21	H43	1.077080
C21	C24	1.382205
C23	H44	1.081652
C23	C24	1.385889
C24	H45	1.082109
C25	C27	1.384746
C25	H46	1.081640
C26	C28	1.385336
C26	H47	1.080979
C27	H48	1.081866
C27	C29	1.387052
C28	C29	1.386286
C28	H49	1.081649
C29	H50	1.082040
C30	H51	1.086381
C30	H53	1.085702
C30	H52	1.086651

Total SCF energy

	Value	Units
Total Energy	-1384.97049702	Eh
Nuclear Repulsion	2815.48715641	Eh
Electronic Energy	-4200.45765343	Eh
One Electron Energy	-7479.90756816	Eh
Two Electron Energy	3279.44991473	Eh
Potential Energy	-2764.27088926	Eh
Kinetic Energy	1379.30039224	Eh
Virial Ratio	2.00411086
Dispersion correction	-0.025712712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.03751	26.91985	-0.11765
y	9.76795	-8.93599	0.83196
z	-16.10126	13.89505	-2.20621
μ [Debye]			6.00066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97049702	Eh
Final Single Point Energy	-1384.99620973
Nuclear Repulsion	2815.48715641	Eh
Dispersion correction	-0.025712712	Eh

Report data

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