picarbutrazox_E_CONF288_gas

Title:	picarbutrazox_E_CONF288_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401505
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_CONF288_gas
O	-3.044695	1.868947	-0.090087
O	3.096539	-0.253079	-0.395202
O	-2.967758	2.164537	-2.335218
N	-1.168436	1.442220	-1.126130
N	0.944025	0.804152	-1.588882
N	0.578956	-3.509740	0.163840
N	2.316397	-1.342476	-0.235886
N	0.626880	-3.169021	2.278519
N	-0.138164	-4.460902	0.749041
N	-0.096782	-4.247143	2.003516
C	-4.437572	2.236019	0.094022
C	-4.637542	2.071856	1.595346
C	-4.671793	3.686358	-0.310620
C	-5.355363	1.281322	-0.660465
C	-2.464036	1.860368	-1.284499
C	-0.200431	1.245171	-2.096838
C	1.956257	0.535912	-2.393271
C	1.888193	-1.515135	0.952994
C	2.114639	-0.623617	2.112374
C	3.233534	0.035357	-1.759867
C	-0.379828	1.466566	-3.462675
C	1.057117	-2.705452	1.129361
C	1.880608	0.705073	-3.767912
C	0.691638	1.186868	-4.290975
C	2.573809	-1.135412	3.322480
C	1.851662	0.741046	2.002567
C	2.776510	-0.293275	4.404092
C	2.039478	1.574864	3.091961
C	2.506455	1.061668	4.293338
C	0.696796	-3.476860	-1.275719
H	-4.448924	1.045415	1.911631
H	-5.664051	2.321000	1.863257
H	-3.975536	2.729586	2.159565
H	-4.566217	3.839855	-1.381751
H	-5.683953	3.979319	-0.029125
H	-3.981559	4.353041	0.208300
H	-5.138442	0.244162	-0.400721
H	-5.278319	1.394634	-1.739043
H	-6.389671	1.479737	-0.377247
H	-0.864167	1.205539	-0.193557
H	3.602999	-0.837360	-2.310627
H	4.002879	0.808803	-1.813585
H	-1.312484	1.833463	-3.856635
H	2.721345	0.469365	-4.407089
H	0.590192	1.341142	-5.357252
H	2.765757	-2.193496	3.426577
H	1.496286	1.148530	1.065380
H	3.137307	-0.701819	5.338410
H	1.824574	2.631389	3.000442
H	2.656371	1.716384	5.141753
H	0.377051	-2.512876	-1.662210
H	1.724794	-3.649562	-1.582083
H	0.057751	-4.263247	-1.665176

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	1.328103
O1	C11	1.452152
O2	C20	1.401525
O2	N7	1.349366
O3	C15	1.204270
N4	C16	1.384968
N4	H40	1.009104
N4	C15	1.370587
N5	C17	1.320457
N5	C16	1.327515
N6	N9	1.327189
N6	C22	1.344525
N6	C30	1.444748
N7	C18	1.275384
N8	C22	1.311703
N8	N10	1.327276
N9	N10	1.273229
C11	C12	1.523454
C11	C13	1.523837
C11	C14	1.524151
C12	H32	1.089757
C12	H33	1.090506
C12	H31	1.090502
C13	H35	1.090657
C13	H34	1.087212
C13	H36	1.090948
C14	H39	1.090584
C14	H37	1.090973
C14	H38	1.087247
C16	C21	1.395245
C17	C20	1.511024
C17	C23	1.387075
C18	C22	1.462411
C18	C19	1.479947
C19	C25	1.391807
C19	C26	1.394102
C20	H42	1.092244
C20	H41	1.096119
C21	H43	1.076877
C21	C24	1.382878
C23	C24	1.385414
C23	H44	1.082102
C24	H45	1.082145
C25	H46	1.080380
C25	C27	1.385701
C26	H47	1.081968
C26	C28	1.384668
C27	H48	1.081681
C27	C29	1.386025
C28	C29	1.387352
C28	H49	1.082037
C29	H50	1.082098
C30	H52	1.086492
C30	H51	1.086682
C30	H53	1.085569

Total SCF energy

	Value	Units
Total Energy	-1384.96931028	Eh
Nuclear Repulsion	2910.54956157	Eh
Electronic Energy	-4295.51887185	Eh
One Electron Energy	-7670.28038838	Eh
Two Electron Energy	3374.76151653	Eh
Potential Energy	-2764.27147206	Eh
Kinetic Energy	1379.30216178	Eh
Virial Ratio	2.00410871
Dispersion correction	-0.026459142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.58333	22.08291	0.49958
y	17.45943	-15.99194	1.46750
z	-2.73681	1.32070	-1.41611
μ [Debye]			5.33686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96931028	Eh
Final Single Point Energy	-1384.99576942
Nuclear Repulsion	2910.54956157	Eh
Dispersion correction	-0.026459142	Eh

Report data

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