picarbutrazox_E_CONF328_gas

Title:	picarbutrazox_E_CONF328_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401488
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_CONF328_gas
O	-4.535324	0.871869	-0.841525
O	1.708390	-2.028673	-0.609866
O	-3.477860	2.394294	-2.142106
N	-2.468744	0.469258	-1.432818
N	-0.486956	-0.549236	-1.794347
N	4.002244	1.110738	0.865461
N	2.493884	-1.026268	-0.168751
N	3.948386	0.212097	2.809450
N	4.745044	1.849871	1.679498
N	4.704999	1.302428	2.828444
C	-5.811629	1.559570	-0.763595
C	-6.439575	1.699298	-2.145597
C	-6.651682	0.621361	0.094000
C	-5.660804	2.906827	-0.067801
C	-3.508135	1.357085	-1.531196
C	-1.227018	0.519529	-2.045643
C	0.721014	-0.645589	-2.334002
C	2.634451	-0.984753	1.098944
C	1.987843	-1.880024	2.083782
C	1.498545	-1.889561	-1.999989
C	-0.786505	1.570213	-2.858434
C	3.508019	0.084901	1.580316
C	1.249263	0.332751	-3.157658
C	0.470213	1.453566	-3.414659
C	2.743292	-2.532352	3.053782
C	0.606673	-2.066319	2.052810
C	2.127441	-3.364988	3.974333
C	-0.005439	-2.885398	2.986220
C	0.752819	-3.539871	3.946119
C	3.839836	1.499068	-0.516114
H	-6.492302	0.733330	-2.650251
H	-5.898155	2.395413	-2.781297
H	-7.460406	2.068414	-2.039818
H	-6.210492	0.482718	1.081635
H	-7.650418	1.035685	0.229179
H	-6.756991	-0.358022	-0.374222
H	-5.098915	3.621908	-0.663533
H	-5.168484	2.793844	0.899116
H	-6.649614	3.328721	0.115970
H	-2.619847	-0.372646	-0.898079
H	0.931267	-2.776455	-2.284699
H	2.452186	-1.902268	-2.536890
H	-1.404681	2.432045	-3.045374
H	2.238972	0.225003	-3.579961
H	0.844545	2.244523	-4.051322
H	3.812572	-2.384451	3.098790
H	0.007058	-1.566883	1.303373
H	2.725222	-3.869063	4.721799
H	-1.079304	-3.015235	2.961885
H	0.272141	-4.181797	4.672619
H	2.786472	1.570727	-0.773490
H	4.316581	2.467268	-0.633062
H	4.307408	0.773956	-1.176885

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	1.328984
O1	C11	1.451882
O2	C20	1.412738
O2	N7	1.347738
O3	C15	1.204130
N4	C16	1.385628
N4	H40	1.008752
N4	C15	1.370492
N5	C16	1.324047
N5	C17	1.326538
N6	C30	1.444274
N6	N9	1.326923
N6	C22	1.344477
N7	C18	1.276140
N8	C22	1.311820
N8	N10	1.327270
N9	N10	1.273332
C11	C14	1.523804
C11	C12	1.524392
C11	C13	1.523612
C12	H33	1.090657
C12	H32	1.087118
C12	H31	1.091123
C13	H35	1.089684
C13	H36	1.090648
C13	H34	1.090547
C14	H37	1.087178
C14	H38	1.090904
C14	H39	1.090647
C16	C21	1.399506
C17	C23	1.383693
C17	C20	1.504522
C18	C19	1.479702
C18	C22	1.462532
C19	C26	1.394021
C19	C25	1.391810
C20	H42	1.094466
C20	H41	1.090617
C21	C24	1.379251
C21	H43	1.076960
C23	C24	1.388955
C23	H44	1.081422
C24	H45	1.082163
C25	H46	1.080398
C25	C27	1.385630
C26	C28	1.384495
C26	H47	1.081957
C27	H48	1.081730
C27	C29	1.385989
C28	H49	1.081959
C28	C29	1.387334
C29	H50	1.082092
C30	H51	1.086717
C30	H52	1.085529
C30	H53	1.086752

Total SCF energy

	Value	Units
Total Energy	-1384.97040790	Eh
Nuclear Repulsion	2824.99638038	Eh
Electronic Energy	-4209.96678828	Eh
One Electron Energy	-7498.96018231	Eh
Two Electron Energy	3288.99339402	Eh
Potential Energy	-2764.26612293	Eh
Kinetic Energy	1379.29571503	Eh
Virial Ratio	2.00411420
Dispersion correction	-0.025643568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.60615	33.83393	-1.77222
y	5.50792	-6.18903	-0.68111
z	-7.99182	6.18157	-1.81025
μ [Debye]			6.66789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9704079	Eh
Final Single Point Energy	-1384.99605147
Nuclear Repulsion	2824.99638038	Eh
Dispersion correction	-0.025643568	Eh

Report data

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