picarbutrazox_E_CONF193_gas

Title:	picarbutrazox_E_CONF193_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401550
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_CONF193_gas
O	-4.508602	0.477850	-2.638404
O	2.857499	-0.416436	-0.577396
O	-3.915199	2.421328	-1.637475
N	-2.395021	0.804572	-2.185308
N	-0.172992	0.506893	-1.931275
N	0.188910	-1.296329	2.457779
N	1.983482	-0.807089	0.372168
N	1.761621	-2.206365	3.595003
N	-0.346413	-1.819057	3.553504
N	0.598306	-2.358232	4.216146
C	-5.935402	0.738602	-2.706308
C	-6.225124	1.960296	-3.570719
C	-6.479522	-0.515628	-3.378616
C	-6.528720	0.878497	-1.308878
C	-3.651513	1.345454	-2.109400
C	-1.195506	1.329697	-1.730633
C	1.040027	0.866870	-1.544987
C	2.497205	-1.155086	1.485346
C	3.934529	-1.178472	1.832455
C	2.134939	-0.143672	-1.767828
C	-1.050922	2.572230	-1.112133
C	1.509453	-1.546587	2.490825
C	1.297676	2.087555	-0.937296
C	0.225045	2.937796	-0.722841
C	4.517529	-2.334054	2.345182
C	4.717659	-0.040600	1.652904
C	5.867023	-2.352522	2.658390
C	6.062430	-0.058790	1.982123
C	6.641410	-1.216516	2.480168
C	-0.643679	-0.589173	1.509783
H	-5.748643	1.869578	-4.548179
H	-5.894262	2.886227	-3.106336
H	-7.300792	2.035202	-3.736964
H	-7.560955	-0.438721	-3.488003
H	-6.051852	-0.652713	-4.372495
H	-6.266050	-1.407578	-2.788547
H	-6.202682	1.787161	-0.808665
H	-6.266507	0.022525	-0.685322
H	-7.616576	0.908485	-1.381266
H	-2.301592	-0.107631	-2.605638
H	1.697909	-1.057652	-2.177579
H	2.884466	0.227476	-2.469223
H	-1.894693	3.221365	-0.948151
H	2.300209	2.359579	-0.636457
H	0.378342	3.897848	-0.247350
H	3.916863	-3.217142	2.508470
H	4.275536	0.869054	1.269838
H	6.311057	-3.256784	3.052629
H	6.659109	0.833970	1.849608
H	7.693212	-1.231161	2.733850
H	-1.628613	-0.497885	1.956656
H	-0.239352	0.400130	1.309150
H	-0.707936	-1.129149	0.569803

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	1.452020
O1	C15	1.329355
O2	N7	1.348402
O2	C20	1.419021
O3	C15	1.204055
N4	C15	1.370068
N4	C16	1.386118
N4	H40	1.008722
N5	C17	1.322958
N5	C16	1.327704
N6	C22	1.344453
N6	C30	1.446365
N6	N9	1.326811
N7	C18	1.274433
N8	C22	1.310765
N8	N10	1.327473
N9	N10	1.273695
C11	C13	1.523535
C11	C12	1.524363
C11	C14	1.524601
C12	H31	1.091188
C12	H33	1.091013
C12	H32	1.087414
C13	H35	1.090637
C13	H34	1.089669
C13	H36	1.090562
C14	H37	1.087283
C14	H39	1.090674
C14	H38	1.090993
C16	C21	1.395469
C17	C20	1.506548
C17	C23	1.387712
C18	C22	1.462845
C18	C19	1.478828
C19	C25	1.392174
C19	C26	1.392941
C20	H42	1.091557
C20	H41	1.092818
C21	H43	1.077133
C21	C24	1.383213
C23	C24	1.385438
C23	H44	1.081468
C24	H45	1.082262
C25	C27	1.385487
C25	H46	1.080420
C26	C28	1.384603
C26	H47	1.081519
C27	H48	1.081795
C27	C29	1.386343
C28	H49	1.081946
C28	C29	1.386938
C29	H50	1.082061
C30	H52	1.087407
C30	H51	1.085414
C30	H53	1.085940

Total SCF energy

	Value	Units
Total Energy	-1384.97024002	Eh
Nuclear Repulsion	2816.24450207	Eh
Electronic Energy	-4201.21474209	Eh
One Electron Energy	-7481.29908914	Eh
Two Electron Energy	3280.08434706	Eh
Potential Energy	-2764.26448637	Eh
Kinetic Energy	1379.29424636	Eh
Virial Ratio	2.00411514
Dispersion correction	-0.026630457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.27061	28.02846	-0.24215
y	8.29838	-7.30391	0.99446
z	-18.40917	16.18766	-2.22151
μ [Debye]			6.21713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97024002	Eh
Final Single Point Energy	-1384.99687048
Nuclear Repulsion	2816.24450207	Eh
Dispersion correction	-0.026630457	Eh

Report data

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