picarbutrazox_E_CONF224_gas

Title:	picarbutrazox_E_CONF224_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401538
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_CONF224_gas
O	-4.834787	1.775563	-1.367646
O	2.285792	0.895491	1.503697
O	-3.442235	1.859866	-3.151697
N	-2.679587	1.829700	-0.997380
N	-0.660359	1.878158	0.011833
N	0.392496	-2.798294	1.746296
N	1.645900	-0.291528	1.548747
N	2.297682	-3.771077	1.600204
N	0.189972	-4.108614	1.799630
N	1.329421	-4.671382	1.713645
C	-6.078990	1.757982	-2.115651
C	-6.247789	3.042538	-2.917865
C	-6.166375	0.520845	-3.001845
C	-7.134436	1.685144	-1.019255
C	-3.648072	1.825372	-1.965886
C	-1.301846	1.866912	-1.150842
C	0.662945	1.915519	0.023099
C	2.407755	-1.313630	1.521955
C	3.880525	-1.312440	1.386742
C	1.326621	1.930347	1.374985
C	-0.638369	1.880027	-2.378193
C	1.715759	-2.595581	1.621333
C	1.419388	1.936550	-1.139777
C	0.743384	1.915265	-2.348606
C	4.674571	-1.967419	2.322196
C	4.483737	-0.662329	0.313723
C	6.054256	-1.953281	2.197277
C	5.861995	-0.664495	0.182336
C	6.650677	-1.303163	1.128031
C	-0.727638	-1.888566	1.822940
H	-5.538403	3.116121	-3.738682
H	-6.135430	3.919961	-2.279273
H	-7.252365	3.072236	-3.341411
H	-5.993600	-0.387938	-2.423474
H	-7.169158	0.453364	-3.425148
H	-5.457800	0.549301	-3.825744
H	-7.081233	2.549656	-0.356511
H	-7.018540	0.783951	-0.416166
H	-8.129566	1.664500	-1.462794
H	-2.977815	1.817960	-0.034062
H	1.892876	2.852280	1.519748
H	0.566030	1.860715	2.156110
H	-1.178020	1.863931	-3.310020
H	2.499555	1.974368	-1.098909
H	1.293008	1.929769	-3.280646
H	4.216646	-2.495103	3.147228
H	3.874659	-0.171201	-0.433422
H	6.663130	-2.461807	2.932605
H	6.321316	-0.167747	-0.661897
H	7.727912	-1.300800	1.026643
H	-0.640245	-1.246591	2.695511
H	-0.777357	-1.258797	0.939049
H	-1.624166	-2.495720	1.899759

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	1.451848
O1	C15	1.329911
O2	N7	1.349261
O2	C20	1.416864
O3	C15	1.204038
N4	H40	1.008494
N4	C16	1.386761
N4	C15	1.369666
N5	C16	1.327948
N5	C17	1.323879
N6	N9	1.326951
N6	C22	1.344520
N6	C30	1.445053
N7	C18	1.275082
N8	C22	1.311820
N8	N10	1.327007
N9	N10	1.273752
C11	C13	1.524298
C11	C14	1.523600
C11	C12	1.523852
C12	H32	1.091007
C12	H33	1.090617
C12	H31	1.087375
C13	H35	1.090556
C13	H36	1.087059
C13	H34	1.090986
C14	H38	1.090549
C14	H39	1.089696
C14	H37	1.090615
C16	C21	1.395265
C17	C20	1.506081
C17	C23	1.387418
C18	C22	1.460182
C18	C19	1.478964
C19	C26	1.392077
C19	C25	1.390892
C20	H42	1.092476
C20	H41	1.091587
C21	H43	1.076933
C21	C24	1.382519
C23	H44	1.081601
C23	C24	1.385172
C24	H45	1.082125
C25	C27	1.385401
C25	H46	1.081121
C26	H47	1.081854
C26	C28	1.384508
C27	H48	1.081681
C27	C29	1.386239
C28	C29	1.387175
C28	H49	1.081880
C29	H50	1.081998
C30	H52	1.086437
C30	H51	1.086807
C30	H53	1.085495

Total SCF energy

	Value	Units
Total Energy	-1384.97074053	Eh
Nuclear Repulsion	2791.41302936	Eh
Electronic Energy	-4176.38376989	Eh
One Electron Energy	-7431.72941533	Eh
Two Electron Energy	3255.34564544	Eh
Potential Energy	-2764.26611962	Eh
Kinetic Energy	1379.29537909	Eh
Virial Ratio	2.00411468
Dispersion correction	-0.025408446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.15500	29.29405	-0.86095
y	15.33658	-13.04715	2.28943
z	-12.50481	12.38265	-0.12215
μ [Debye]			6.22489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97074053	Eh
Final Single Point Energy	-1384.99614898
Nuclear Repulsion	2791.41302936	Eh
Dispersion correction	-0.025408446	Eh

Report data

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