picarbutrazox_E_CONF97_gas

Title:	picarbutrazox_E_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401409
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_CONF97_gas
O	-5.091407	-0.368469	0.231820
O	1.871689	-0.923037	1.583681
O	-4.367540	-1.230612	-1.732995
N	-3.031928	-1.096273	0.117184
N	-0.919263	-1.702496	0.637273
N	1.615302	1.991325	1.671892
N	2.683897	-0.716676	0.520994
N	3.655456	2.080269	2.314484
N	1.695095	2.898408	2.634735
N	2.911375	2.940616	3.007468
C	-6.447286	-0.071537	-0.195494
C	-7.078142	0.518039	1.059620
C	-6.447626	0.962356	-1.314549
C	-7.182941	-1.344482	-0.598334
C	-4.198588	-0.924693	-0.580745
C	-1.852772	-1.693609	-0.302492
C	0.256810	-2.264182	0.383033
C	3.176059	0.457931	0.479899
C	4.068280	0.793574	-0.644741
C	1.270521	-2.205104	1.491135
C	-1.651026	-2.246131	-1.571248
C	2.839145	1.482816	1.483603
C	0.556444	-2.843725	-0.837772
C	-0.423140	-2.824351	-1.820906
C	5.001748	1.822819	-0.542208
C	3.981971	0.070411	-1.836554
C	5.835498	2.117116	-1.610528
C	4.812447	0.372843	-2.899567
C	5.743619	1.397580	-2.790630
C	0.362328	1.683012	1.027055
H	-6.553631	1.417590	1.383449
H	-7.069374	-0.197622	1.882472
H	-8.115199	0.788372	0.862761
H	-5.877473	1.847662	-1.028798
H	-6.040154	0.569380	-2.242826
H	-7.472403	1.281451	-1.508327
H	-7.122035	-2.097005	0.189306
H	-6.799272	-1.773761	-1.520555
H	-8.238331	-1.115539	-0.750526
H	-3.015327	-0.800465	1.081371
H	0.782631	-2.354697	2.453670
H	2.039784	-2.970666	1.361544
H	-2.423320	-2.225216	-2.321624
H	1.526911	-3.285765	-1.013974
H	-0.231213	-3.263590	-2.790998
H	5.096593	2.381073	0.379230
H	3.250589	-0.721105	-1.928648
H	6.560834	2.913915	-1.514393
H	4.729871	-0.188787	-3.820631
H	6.391977	1.634151	-3.623834
H	-0.253478	2.577054	1.032880
H	0.546447	1.382571	-0.001328
H	-0.150944	0.873677	1.540883

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	1.452299
O1	C15	1.329200
O2	C20	1.419036
O2	N7	1.353355
O3	C15	1.204081
N4	H40	1.008680
N4	C16	1.386848
N4	C15	1.370270
N5	C17	1.327884
N5	C16	1.324642
N6	C30	1.442503
N6	C22	1.338591
N6	N9	1.325229
N7	C18	1.274211
N8	C22	1.309075
N8	N10	1.331946
N9	N10	1.272811
C11	C13	1.523555
C11	C12	1.523447
C11	C14	1.524420
C12	H33	1.089642
C12	H31	1.090490
C12	H32	1.090565
C13	H35	1.087273
C13	H36	1.090660
C13	H34	1.091098
C14	H39	1.090608
C14	H37	1.091044
C14	H38	1.087186
C16	C21	1.398472
C17	C20	1.502994
C17	C23	1.384202
C18	C19	1.474290
C18	C22	1.473541
C19	C26	1.396722
C19	C25	1.393277
C20	H42	1.092998
C20	H41	1.089444
C21	C24	1.379990
C21	H43	1.077005
C23	H44	1.080857
C23	C24	1.387989
C24	H45	1.082056
C25	C27	1.386743
C25	H46	1.081523
C26	C28	1.382444
C26	H47	1.081618
C27	H48	1.081778
C27	C29	1.385213
C28	H49	1.081945
C28	C29	1.388897
C29	H50	1.081926
C30	H52	1.087077
C30	H51	1.085616
C30	H53	1.087424

Total SCF energy

	Value	Units
Total Energy	-1384.97199524	Eh
Nuclear Repulsion	2816.48058737	Eh
Electronic Energy	-4201.45258261	Eh
One Electron Energy	-7481.53992852	Eh
Two Electron Energy	3280.08734590	Eh
Potential Energy	-2764.26702689	Eh
Kinetic Energy	1379.29503165	Eh
Virial Ratio	2.00411584
Dispersion correction	-0.026165979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.70053	33.95035	-1.75018
y	-2.53902	1.38684	-1.15218
z	-11.23287	9.68913	-1.54374
μ [Debye]			6.61540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97199524	Eh
Final Single Point Energy	-1384.99816122
Nuclear Repulsion	2816.48058737	Eh
Dispersion correction	-0.026165979	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License