picarbutrazox_E_CONF423_gas

Title:	picarbutrazox_E_CONF423_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401455
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_CONF423_gas
O	-5.230378	2.550838	-2.411761
O	1.216217	-1.002758	0.614618
O	-3.670913	4.131087	-1.971659
N	-3.315656	1.911123	-1.565628
N	-1.623674	0.672347	-0.731744
N	2.427760	-4.884111	1.549797
N	1.573361	-2.275442	0.859312
N	4.341936	-4.102142	2.114823
N	3.190509	-5.901019	1.930427
N	4.321573	-5.420671	2.264757
C	-6.237200	3.450681	-2.942706
C	-6.686499	4.454416	-1.887137
C	-5.736400	4.143465	-4.205077
C	-7.386333	2.511541	-3.287661
C	-4.047560	2.987542	-1.987550
C	-2.038195	1.894464	-1.024629
C	-0.422022	0.500471	-0.198458
C	2.742553	-2.395281	1.359820
C	3.686806	-1.291117	1.640581
C	-0.084265	-0.937836	0.073309
C	-1.255568	3.029557	-0.798720
C	3.156887	-3.760856	1.666606
C	0.434405	1.553090	0.077887
C	-0.010834	2.830004	-0.237423
C	4.032884	-0.384476	0.641331
C	4.232477	-1.145256	2.912000
C	4.906335	0.654739	0.914395
C	5.094359	-0.095578	3.185715
C	5.433433	0.805911	2.188883
C	1.073148	-5.121506	1.109818
H	-7.553172	5.001873	-2.259752
H	-5.912853	5.178810	-1.645649
H	-6.989538	3.947990	-0.969625
H	-5.373503	3.415257	-4.932048
H	-6.561851	4.684910	-4.668972
H	-4.942521	4.857528	-4.001025
H	-7.749037	1.985395	-2.403915
H	-7.084684	1.769404	-4.027681
H	-8.218335	3.079181	-3.703601
H	-3.734948	0.996971	-1.639659
H	-0.816516	-1.361626	0.768858
H	-0.146803	-1.509914	-0.858324
H	-1.607029	4.016150	-1.048601
H	1.406103	1.394806	0.521480
H	0.623894	3.684408	-0.041913
H	3.631648	-0.494749	-0.356864
H	3.987925	-1.853648	3.691259
H	5.177734	1.346539	0.128107
H	5.508961	0.010334	4.179093
H	6.113479	1.620059	2.401944
H	0.369945	-4.551068	1.710443
H	0.950807	-4.836098	0.068524
H	0.881520	-6.183601	1.226189

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	C15	1.330310
O1	C11	1.450969
O2	N7	1.344303
O2	C20	1.410136
O3	C15	1.204081
N4	C16	1.387395
N4	C15	1.368349
N4	H40	1.008444
N5	C17	1.325859
N5	C16	1.323321
N6	C30	1.443922
N6	N9	1.326939
N6	C22	1.344237
N7	C18	1.277450
N8	N10	1.327183
N8	C22	1.312142
N9	N10	1.273506
C11	C13	1.524576
C11	C12	1.524329
C11	C14	1.523642
C12	H31	1.090721
C12	H32	1.087010
C12	H33	1.090930
C13	H36	1.087091
C13	H34	1.091086
C13	H35	1.090748
C14	H37	1.090592
C14	H38	1.090591
C14	H39	1.089701
C16	C21	1.397131
C17	C20	1.502220
C17	C23	1.384861
C18	C19	1.479736
C18	C22	1.459652
C19	C26	1.391236
C19	C25	1.392935
C20	H42	1.095045
C20	H41	1.095252
C21	C24	1.379941
C21	H43	1.076722
C23	C24	1.388585
C23	H44	1.079827
C24	H45	1.082178
C25	C27	1.384720
C25	H46	1.081454
C26	C28	1.385491
C26	H47	1.081143
C27	C29	1.387445
C27	H48	1.081893
C28	C29	1.386120
C28	H49	1.081625
C29	H50	1.081986
C30	H52	1.086609
C30	H53	1.085500
C30	H51	1.086575

Total SCF energy

	Value	Units
Total Energy	-1384.97179698	Eh
Nuclear Repulsion	2691.16366233	Eh
Electronic Energy	-4076.13545932	Eh
One Electron Energy	-7231.19761243	Eh
Two Electron Energy	3155.06215311	Eh
Potential Energy	-2764.26626435	Eh
Kinetic Energy	1379.29446737	Eh
Virial Ratio	2.00411611
Dispersion correction	-0.024061494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.86081	33.75274	-2.10807
y	24.47429	-23.24269	1.23160
z	-16.88632	16.06255	-0.82376
μ [Debye]			6.54946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97179698	Eh
Final Single Point Energy	-1384.99585848
Nuclear Repulsion	2691.16366233	Eh
Dispersion correction	-0.024061494	Eh

Report data

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