picarbutrazox_E_CONF246_gas

Title:	picarbutrazox_E_CONF246_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401526
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_CONF246_gas
O	-3.008442	0.992065	-0.995417
O	3.095178	-0.956355	-0.760057
O	-2.255752	3.129321	-0.979783
N	-0.853217	1.331630	-1.121749
N	1.370061	1.005921	-1.110842
N	2.030744	-0.947325	3.280742
N	2.815562	-0.974954	0.567448
N	0.604116	-2.492620	2.867179
N	1.489670	-1.323493	4.431801
N	0.644105	-2.240053	4.169555
C	-4.422546	1.302199	-0.917312
C	-4.748614	2.045116	0.373061
C	-4.874580	2.079318	-2.148367
C	-5.072726	-0.076048	-0.901698
C	-2.073798	1.939556	-1.027561
C	0.404309	1.912494	-1.115110
C	2.632017	1.389558	-1.089453
C	1.762898	-1.627178	0.874568
C	0.810525	-2.270225	-0.053821
C	3.660541	0.282350	-1.103601
C	0.663302	3.284413	-1.114186
C	1.473243	-1.685526	2.306591
C	3.004286	2.725236	-1.071142
C	1.990784	3.671842	-1.092836
C	1.232509	-3.133348	-1.058297
C	-0.545533	-1.968201	0.059146
C	0.312286	-3.676399	-1.941637
C	-1.459185	-2.490303	-0.840952
C	-1.031030	-3.349829	-1.842874
C	3.023476	0.101004	3.252647
H	-4.368926	1.504439	1.241314
H	-5.831428	2.119255	0.481604
H	-4.342126	3.053108	0.385649
H	-5.961956	2.164118	-2.142529
H	-4.462296	3.084911	-2.177347
H	-4.590724	1.558858	-3.064235
H	-4.752338	-0.656360	-0.035074
H	-4.829384	-0.640282	-1.802999
H	-6.156734	0.023142	-0.852190
H	-0.825693	0.320890	-1.155196
H	4.054930	0.150821	-2.113731
H	4.500648	0.528974	-0.444530
H	-0.132872	4.009959	-1.125334
H	4.045653	3.017944	-1.041484
H	2.233449	4.726468	-1.087272
H	2.277006	-3.395301	-1.149221
H	-0.892062	-1.319824	0.852896
H	0.649470	-4.354781	-2.713850
H	-2.506202	-2.233455	-0.749435
H	-1.744146	-3.768183	-2.540920
H	3.087811	0.507091	4.257237
H	3.989201	-0.292048	2.947586
H	2.730434	0.882310	2.556451

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	1.449818
O1	C15	1.331290
O2	N7	1.356761
O2	C20	1.404296
O3	C15	1.204546
N4	C16	1.385214
N4	C15	1.366844
N4	H40	1.011668
N5	C16	1.324602
N5	C17	1.319154
N6	C30	1.444057
N6	N9	1.326348
N6	C22	1.343398
N7	C18	1.275861
N8	N10	1.327242
N8	C22	1.311885
N9	N10	1.274298
C11	C12	1.524240
C11	C13	1.524384
C11	C14	1.523989
C12	H31	1.091035
C12	H32	1.090763
C12	H33	1.086940
C13	H35	1.087214
C13	H34	1.090693
C13	H36	1.090994
C14	H37	1.091076
C14	H39	1.089662
C14	H38	1.090834
C16	C21	1.396152
C17	C20	1.511281
C17	C23	1.386707
C18	C22	1.462188
C18	C19	1.477305
C19	C25	1.389973
C19	C26	1.393870
C20	H41	1.092339
C20	H42	1.095891
C21	C24	1.383028
C21	H43	1.077235
C23	H44	1.082129
C23	C24	1.386982
C24	H45	1.082198
C25	H46	1.080676
C25	C27	1.386364
C26	C28	1.384748
C26	H47	1.081903
C27	C29	1.385965
C27	H48	1.081762
C28	H49	1.081938
C28	C29	1.387786
C29	H50	1.082046
C30	H51	1.085471
C30	H53	1.086739
C30	H52	1.086359

Total SCF energy

	Value	Units
Total Energy	-1384.96664580	Eh
Nuclear Repulsion	2984.32848538	Eh
Electronic Energy	-4369.29513118	Eh
One Electron Energy	-7817.86327239	Eh
Two Electron Energy	3448.56814121	Eh
Potential Energy	-2764.26880735	Eh
Kinetic Energy	1379.30216155	Eh
Virial Ratio	2.00410678
Dispersion correction	-0.029241003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.16896	23.78617	0.61721
y	10.95340	-9.84186	1.11154
z	-10.85842	9.19374	-1.66468
μ [Debye]			5.32422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9666458	Eh
Final Single Point Energy	-1384.99588681
Nuclear Repulsion	2984.32848538	Eh
Dispersion correction	-0.029241003	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License