picarbutrazox_E_CONF254_gas

Title:	picarbutrazox_E_CONF254_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401520
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_CONF254_gas
O	-2.429656	2.153719	0.379831
O	3.321940	-0.569765	-0.281260
O	-2.589017	2.201629	-1.879278
N	-0.654450	1.651709	-0.795528
N	1.335791	0.787301	-1.381599
N	0.648743	-3.775293	-0.202110
N	2.536612	-1.676958	-0.237049
N	0.192972	-3.301019	1.838016
N	-0.172266	-4.707855	0.260934
N	-0.433370	-4.413087	1.472972
C	-3.804719	2.519393	0.659427
C	-4.113818	3.915418	0.132857
C	-4.769389	1.476681	0.105977
C	-3.857013	2.513746	2.182534
C	-1.968446	2.023931	-0.862698
C	0.187487	1.272103	-1.828342
C	2.242377	0.347964	-2.234228
C	1.713624	-1.702979	0.737506
C	1.490390	-0.649340	1.747472
C	3.513627	-0.193067	-1.621567
C	-0.106434	1.367697	-3.190126
C	0.874231	-2.899814	0.791637
C	2.048954	0.378364	-3.606676
C	0.854773	0.909821	-4.072723
C	2.541530	-0.041295	2.425586
C	0.186480	-0.218182	1.987447
C	2.291495	0.988005	3.319743
C	-0.058124	0.827156	2.862046
C	0.995941	1.432767	3.531395
C	1.103141	-3.818655	-1.572554
H	-5.102356	4.220488	0.478782
H	-4.113599	3.957589	-0.953627
H	-3.394462	4.643514	0.510731
H	-4.499797	0.475570	0.445721
H	-5.774639	1.686351	0.473436
H	-4.804538	1.477537	-0.980550
H	-3.631241	1.524262	2.582982
H	-4.854987	2.788342	2.523108
H	-3.150118	3.227655	2.607099
H	-0.246820	1.515510	0.120376
H	3.899670	-1.029176	-2.215660
H	4.280895	0.583758	-1.596141
H	-1.041428	1.772751	-3.539619
H	2.799533	-0.000223	-4.287868
H	0.663130	0.961182	-5.136532
H	3.557493	-0.374423	2.269974
H	-0.644571	-0.695155	1.485041
H	3.115854	1.447798	3.848321
H	-1.074009	1.161117	3.024333
H	0.806164	2.244421	4.221207
H	0.898845	-2.873221	-2.068842
H	2.170971	-4.012006	-1.618667
H	0.558674	-4.618535	-2.064567

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	1.331705
O1	C11	1.450065
O2	C20	1.405371
O2	N7	1.358150
O3	C15	1.204209
N4	C16	1.385519
N4	H40	1.011727
N4	C15	1.367350
N5	C16	1.324090
N5	C17	1.319807
N6	C22	1.343444
N6	C30	1.444463
N6	N9	1.325948
N7	C18	1.275831
N8	C22	1.311483
N8	N10	1.327500
N9	N10	1.274402
C11	C14	1.524015
C11	C12	1.523714
C11	C13	1.524514
C12	H31	1.090843
C12	H32	1.087302
C12	H33	1.091048
C13	H35	1.090649
C13	H34	1.091022
C13	H36	1.087096
C14	H38	1.089654
C14	H39	1.090698
C14	H37	1.091059
C16	C21	1.396418
C17	C20	1.511339
C17	C23	1.386344
C18	C19	1.476489
C18	C22	1.462848
C19	C25	1.390846
C19	C26	1.394154
C20	H42	1.092156
C20	H41	1.095926
C21	H43	1.077232
C21	C24	1.382949
C23	C24	1.387701
C23	H44	1.081998
C24	H45	1.082153
C25	C27	1.386179
C25	H46	1.080449
C26	C28	1.384733
C26	H47	1.081925
C27	H48	1.081837
C27	C29	1.386027
C28	H49	1.081614
C28	C29	1.387748
C29	H50	1.081960
C30	H52	1.086173
C30	H51	1.087145
C30	H53	1.085509

Total SCF energy

	Value	Units
Total Energy	-1384.96617056	Eh
Nuclear Repulsion	3004.33943056	Eh
Electronic Energy	-4389.30560112	Eh
One Electron Energy	-7857.80584906	Eh
Two Electron Energy	3468.50024793	Eh
Potential Energy	-2764.26943921	Eh
Kinetic Energy	1379.30326865	Eh
Virial Ratio	2.00410562
Dispersion correction	-0.030011911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.32404	20.08718	0.76314
y	19.33693	-17.77677	1.56017
z	-0.05762	-1.10663	-1.16425
μ [Debye]			5.31472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96617056	Eh
Final Single Point Energy	-1384.99618247
Nuclear Repulsion	3004.33943056	Eh
Dispersion correction	-0.030011911	Eh

Report data

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