picarbutrazox_E_CONF257_gas

Title:	picarbutrazox_E_CONF257_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401518
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_CONF257_gas
O	-2.949214	1.630489	-0.689854
O	2.888304	-1.060796	-1.170643
O	-1.924547	3.549935	-0.060187
N	-0.764057	1.703144	-0.741039
N	1.400669	1.118777	-0.911435
N	2.189557	-2.170780	2.800489
N	2.709432	-1.421863	0.125431
N	0.416291	-3.190977	2.161354
N	1.654714	-2.765104	3.858532
N	0.602033	-3.364770	3.463376
C	-4.313396	2.092764	-0.524475
C	-5.135410	0.868497	-0.911771
C	-4.594416	2.468204	0.925828
C	-4.615490	3.246823	-1.474049
C	-1.897295	2.412803	-0.456176
C	0.558278	2.091056	-0.596509
C	2.701664	1.320207	-0.818790
C	1.597694	-2.002185	0.359305
C	0.493123	-2.222979	-0.597496
C	3.580736	0.160182	-1.225429
C	0.990497	3.350379	-0.174246
C	1.408575	-2.442410	1.740939
C	3.240960	2.525892	-0.397685
C	2.356025	3.546810	-0.081951
C	-0.781888	-1.768588	-0.266579
C	0.700186	-2.831069	-1.829968
C	-1.826259	-1.892952	-1.167415
C	-0.352728	-2.977296	-2.719948
C	-1.613491	-2.501443	-2.396505
C	3.399006	-1.393423	2.939821
H	-6.198999	1.094028	-0.839618
H	-4.929014	0.026990	-0.248704
H	-4.926783	0.558003	-1.936360
H	-4.056821	3.361296	1.235180
H	-5.661191	2.660958	1.046278
H	-4.331250	1.651561	1.599905
H	-4.361508	2.984299	-2.501903
H	-4.081671	4.154972	-1.205010
H	-5.683382	3.466328	-1.446212
H	-0.868385	0.749781	-1.063396
H	3.887195	0.272648	-2.267852
H	4.486727	0.128040	-0.609837
H	0.293448	4.133625	0.072833
H	4.311185	2.664045	-0.317142
H	2.730879	4.507268	0.247093
H	-0.960926	-1.311118	0.696974
H	1.679306	-3.202723	-2.097261
H	-2.807891	-1.522948	-0.902925
H	-0.183988	-3.460984	-3.672738
H	-2.430860	-2.609223	-3.097168
H	4.207771	-1.835353	2.364734
H	3.240662	-0.376246	2.591887
H	3.653760	-1.387526	3.995031

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	1.331598
O1	C11	1.449842
O2	C20	1.404724
O2	N7	1.357267
O3	C15	1.204417
N4	C15	1.367111
N4	H40	1.011780
N4	C16	1.385617
N5	C17	1.319752
N5	C16	1.324435
N6	C30	1.444460
N6	N9	1.326172
N6	C22	1.344010
N7	C18	1.275708
N8	N10	1.326637
N8	C22	1.312147
N9	N10	1.274317
C11	C14	1.524731
C11	C13	1.524240
C11	C12	1.524643
C12	H31	1.089629
C12	H32	1.091050
C12	H33	1.090740
C13	H36	1.091120
C13	H35	1.090720
C13	H34	1.087346
C14	H39	1.090574
C14	H37	1.090830
C14	H38	1.087235
C16	C21	1.396787
C17	C23	1.386307
C17	C20	1.511218
C18	C22	1.462353
C18	C19	1.477936
C19	C26	1.389833
C19	C25	1.393424
C20	H41	1.092342
C20	H42	1.095813
C21	H43	1.077218
C21	C24	1.382668
C23	H44	1.082107
C23	C24	1.387469
C24	H45	1.082250
C25	H46	1.081558
C25	C27	1.384804
C26	H47	1.080855
C26	C28	1.386389
C27	C29	1.387874
C27	H48	1.081878
C28	C29	1.385848
C28	H49	1.081774
C29	H50	1.081960
C30	H53	1.085542
C30	H51	1.086337
C30	H52	1.086637

Total SCF energy

	Value	Units
Total Energy	-1384.96652181	Eh
Nuclear Repulsion	2976.03027421	Eh
Electronic Energy	-4360.99679602	Eh
One Electron Energy	-7801.32009613	Eh
Two Electron Energy	3440.32330010	Eh
Potential Energy	-2764.26052817	Eh
Kinetic Energy	1379.29400636	Eh
Virial Ratio	2.00411262
Dispersion correction	-0.029179805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.12310	22.85034	0.72724
y	16.20608	-14.85306	1.35302
z	-7.56190	6.18381	-1.37810
μ [Debye]			5.24541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96652181	Eh
Final Single Point Energy	-1384.99570162
Nuclear Repulsion	2976.03027421	Eh
Dispersion correction	-0.029179805	Eh

Report data

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