picarbutrazox_E_CONF100_gas

Title:	picarbutrazox_E_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401582
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_CONF100_gas
O	-5.319988	-0.550301	0.145455
O	1.776591	-1.451317	-1.118248
O	-4.424813	-0.151296	2.186447
N	-3.205048	-1.015723	0.458104
N	-1.079538	-1.722309	0.172546
N	1.523498	1.266130	-2.133066
N	2.760628	-0.961736	-0.329561
N	3.428553	1.034035	-3.082019
N	1.440521	1.804801	-3.340891
N	2.578114	1.659428	-3.893806
C	-6.670482	-0.115665	0.457546
C	-7.281454	-0.985751	1.549984
C	-6.695831	1.362079	0.829356
C	-7.411157	-0.334084	-0.855556
C	-4.343548	-0.530207	1.046376
C	-1.958720	-1.222049	1.029337
C	0.153217	-1.993578	0.584069
C	3.272402	0.120767	-0.768321
C	4.383055	0.723291	-0.006958
C	1.100509	-2.513786	-0.461223
C	-1.638304	-0.946567	2.361813
C	2.763233	0.782781	-1.982822
C	0.568623	-1.769671	1.886620
C	-0.352433	-1.233022	2.774974
C	4.655187	0.286063	1.292482
C	5.177522	1.726490	-0.558275
C	5.693873	0.839423	2.016058
C	6.221548	2.275724	0.171971
C	6.483069	1.838038	1.459018
C	0.388003	1.249464	-1.243371
H	-6.813018	-0.828915	2.518314
H	-7.208569	-2.043704	1.293483
H	-8.340708	-0.745680	1.648864
H	-6.214529	1.559247	1.783785
H	-6.211386	1.966606	0.061440
H	-7.731484	1.695553	0.902422
H	-7.389998	-1.382724	-1.154293
H	-6.977280	0.259519	-1.660918
H	-8.454360	-0.038484	-0.747726
H	-3.260678	-1.303132	-0.507334
H	1.828835	-3.204860	-0.029968
H	0.542434	-3.025022	-1.244254
H	-2.365434	-0.533960	3.040685
H	1.579045	-2.002782	2.191196
H	-0.070069	-1.037780	3.801212
H	4.044529	-0.488751	1.734624
H	5.006392	2.065007	-1.570380
H	5.889047	0.492390	3.022253
H	6.833197	3.047749	-0.275437
H	7.296201	2.269635	2.027428
H	-0.248426	0.391843	-1.446523
H	0.730865	1.197257	-0.213472
H	-0.173965	2.167308	-1.385982

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	1.452633
O1	C15	1.328720
O2	N7	1.352792
O2	C20	1.420426
O3	C15	1.204134
N4	C16	1.386438
N4	H40	1.008845
N4	C15	1.370391
N5	C17	1.327638
N5	C16	1.325636
N6	N9	1.325101
N6	C30	1.442631
N6	C22	1.339083
N7	C18	1.275239
N8	N10	1.331676
N8	C22	1.309203
N9	N10	1.273172
C11	C13	1.524012
C11	C14	1.523333
C11	C12	1.524387
C12	H32	1.091041
C12	H31	1.087057
C12	H33	1.090610
C13	H34	1.086951
C13	H36	1.090468
C13	H35	1.090796
C14	H39	1.089623
C14	H38	1.090514
C14	H37	1.090567
C16	C21	1.397873
C17	C23	1.385401
C17	C20	1.503534
C18	C22	1.473950
C18	C19	1.475215
C19	C25	1.397773
C19	C26	1.393390
C20	H41	1.092714
C20	H42	1.089012
C21	H43	1.076954
C21	C24	1.380660
C23	H44	1.080768
C23	C24	1.387627
C24	H45	1.082134
C25	C27	1.381535
C25	H46	1.081078
C26	C28	1.387410
C26	H47	1.080850
C27	C29	1.389372
C27	H48	1.082106
C28	C29	1.384360
C28	H49	1.081809
C29	H50	1.081919
C30	H52	1.086725
C30	H53	1.085626
C30	H51	1.087118

Total SCF energy

	Value	Units
Total Energy	-1384.97145484	Eh
Nuclear Repulsion	2808.44052695	Eh
Electronic Energy	-4193.41198179	Eh
One Electron Energy	-7465.39162272	Eh
Two Electron Energy	3271.97964093	Eh
Potential Energy	-2764.25983573	Eh
Kinetic Energy	1379.28838089	Eh
Virial Ratio	2.00412029
Dispersion correction	-0.026453936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.08250	33.58073	-1.50177
y	0.97305	-1.49075	-0.51770
z	12.76763	-10.74641	2.02121
μ [Debye]			6.53427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97145484	Eh
Final Single Point Energy	-1384.99790878
Nuclear Repulsion	2808.44052695	Eh
Dispersion correction	-0.026453936	Eh

Report data

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