picarbutrazox_E_CONF155_gas

Title:	picarbutrazox_E_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401563
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_CONF155_gas
O	-3.422032	1.036755	0.877858
O	2.100348	-2.037505	-0.876297
O	-3.925098	-0.780870	2.132554
N	-1.994393	-0.619234	0.922764
N	-0.209422	-1.946096	0.536674
N	1.420239	-0.157188	-3.059010
N	2.388707	-0.934231	-0.143692
N	3.499654	0.342842	-3.141833
N	1.760870	-0.059641	-4.336891
N	2.998524	0.235177	-4.371505
C	-4.610423	1.807810	1.199391
C	-4.659286	2.130286	2.688054
C	-4.415020	3.087409	0.396118
C	-5.870057	1.087984	0.732686
C	-3.201522	-0.170158	1.389297
C	-1.350348	-1.814585	1.204072
C	0.537374	-3.017749	0.728492
C	2.574289	0.108963	-0.849781
C	2.831933	1.376319	-0.141052
C	1.839698	-3.124582	-0.029874
C	-1.818171	-2.780978	2.092779
C	2.508961	0.093838	-2.322708
C	0.169485	-4.035825	1.596874
C	-1.030151	-3.903022	2.274245
C	3.512975	2.426065	-0.754017
C	2.376170	1.534340	1.169660
C	3.738661	3.607373	-0.063909
C	2.601561	2.716421	1.850610
C	3.283626	3.758284	1.235977
C	0.060412	-0.447365	-2.674619
H	-5.470645	2.834163	2.877025
H	-3.732274	2.603500	3.015772
H	-4.835354	1.248177	3.299085
H	-3.502513	3.607025	0.690858
H	-4.360896	2.881886	-0.673554
H	-5.253502	3.762840	0.564499
H	-6.724658	1.757565	0.837423
H	-6.076182	0.191393	1.311913
H	-5.796467	0.814561	-0.320949
H	-1.472226	-0.006928	0.315215
H	2.663465	-3.267985	0.677743
H	1.815247	-3.997806	-0.685262
H	-2.749523	-2.659165	2.619117
H	0.802197	-4.902288	1.738345
H	-1.357069	-4.674714	2.958722
H	3.889241	2.315089	-1.761838
H	1.835638	0.727300	1.645766
H	4.275607	4.411853	-0.548418
H	2.237016	2.829181	2.863145
H	3.456195	4.684160	1.768506
H	-0.575189	0.412826	-2.876283
H	-0.297947	-1.298176	-3.247901
H	0.020887	-0.701800	-1.619534

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	1.452647
O1	C15	1.329223
O2	C20	1.402179
O2	N7	1.355387
O3	C15	1.203729
N4	H40	1.008312
N4	C16	1.386648
N4	C15	1.369848
N5	C16	1.328317
N5	C17	1.320204
N6	N9	1.326094
N6	C30	1.442598
N6	C22	1.338085
N7	C18	1.273286
N8	N10	1.332222
N8	C22	1.309367
N9	N10	1.272754
C11	C12	1.523974
C11	C13	1.523418
C11	C14	1.524021
C12	H32	1.091184
C12	H31	1.090622
C12	H33	1.087417
C13	H34	1.090661
C13	H35	1.090581
C13	H36	1.089776
C14	H39	1.091019
C14	H37	1.090711
C14	H38	1.087137
C16	C21	1.393763
C17	C20	1.510821
C17	C23	1.387771
C18	C22	1.474453
C18	C19	1.474744
C19	C26	1.396659
C19	C25	1.393381
C20	H42	1.092086
C20	H41	1.095390
C21	C24	1.383072
C21	H43	1.076702
C23	H44	1.082172
C23	C24	1.384050
C24	H45	1.082078
C25	C27	1.386604
C25	H46	1.081478
C26	C28	1.382682
C26	H47	1.081742
C27	H48	1.081780
C27	C29	1.385473
C28	C29	1.388692
C28	H49	1.082051
C29	H50	1.081949
C30	H53	1.086050
C30	H51	1.088387
C30	H52	1.086717

Total SCF energy

	Value	Units
Total Energy	-1384.96964026	Eh
Nuclear Repulsion	2894.06477934	Eh
Electronic Energy	-4279.03441960	Eh
One Electron Energy	-7636.75926972	Eh
Two Electron Energy	3357.72485012	Eh
Potential Energy	-2764.26198769	Eh
Kinetic Energy	1379.29234743	Eh
Virial Ratio	2.00411609
Dispersion correction	-0.026446582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.92267	28.14180	-1.78087
y	12.97788	-13.03994	-0.06206
z	14.44520	-12.63068	1.81452
μ [Debye]			6.46428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96964026	Eh
Final Single Point Energy	-1384.99608684
Nuclear Repulsion	2894.06477934	Eh
Dispersion correction	-0.026446582	Eh

Report data

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