picarbutrazox_E_CONF181_gas

Title:	picarbutrazox_E_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401553
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_CONF181_gas
O	-5.022890	2.121542	-1.340103
O	2.317606	0.949931	1.236630
O	-3.824704	1.334189	-3.092735
N	-2.863485	1.875973	-1.091559
N	-0.781306	1.814871	-0.223185
N	0.745346	-2.878945	1.201889
N	1.782012	-0.286161	1.304210
N	2.568923	-3.651851	2.021909
N	0.589112	-4.182178	1.395508
N	1.677947	-4.625891	1.884982
C	-6.316662	2.119077	-1.998414
C	-6.318213	3.060487	-3.197238
C	-6.725511	0.704220	-2.389863
C	-7.250738	2.650413	-0.918112
C	-3.912075	1.737511	-1.961580
C	-1.521993	1.598643	-1.303341
C	0.523772	1.603325	-0.274225
C	2.602386	-1.227745	1.560783
C	4.058241	-1.104584	1.790998
C	1.278390	1.881816	0.999499
C	-0.983960	1.134609	-2.504443
C	1.988128	-2.554611	1.599832
C	1.164003	1.160746	-1.422784
C	0.382268	0.924169	-2.541877
C	4.637290	-1.654935	2.931171
C	4.866040	-0.447269	0.866414
C	6.000467	-1.536844	3.146966
C	6.230499	-0.344659	1.078371
C	6.800377	-0.885039	2.221342
C	-0.329427	-2.100203	0.627536
H	-7.337679	3.163322	-3.570950
H	-5.699932	2.695539	-4.013560
H	-5.971346	4.055376	-2.913904
H	-6.678030	0.031818	-1.532012
H	-7.757952	0.713846	-2.741371
H	-6.106600	0.297921	-3.186063
H	-7.251524	2.004178	-0.039631
H	-8.270624	2.697728	-1.298979
H	-6.964634	3.654632	-0.603262
H	-3.064054	2.217595	-0.163966
H	1.779064	2.850911	0.950246
H	0.572555	1.905078	1.833880
H	-1.603273	0.951133	-3.366165
H	2.233079	1.002166	-1.443092
H	0.838230	0.571910	-3.457925
H	4.026499	-2.184752	3.647791
H	4.435211	-0.028426	-0.032560
H	6.438534	-1.966501	4.037727
H	6.849751	0.158218	0.347699
H	7.866412	-0.803073	2.387299
H	-0.707061	-1.374293	1.341888
H	0.012748	-1.566634	-0.255806
H	-1.115872	-2.797436	0.356126

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	1.451629
O1	C15	1.329520
O2	N7	1.348833
O2	C20	1.415843
O3	C15	1.204082
N4	H40	1.008644
N4	C15	1.369543
N4	C16	1.386133
N5	C16	1.327444
N5	C17	1.323097
N6	C22	1.344641
N6	N9	1.326768
N6	C30	1.446187
N7	C18	1.274921
N8	C22	1.311262
N8	N10	1.327155
N9	N10	1.273589
C11	C12	1.524282
C11	C14	1.523768
C11	C13	1.523880
C12	H33	1.091054
C12	H31	1.090663
C12	H32	1.087125
C13	H35	1.090681
C13	H36	1.087228
C13	H34	1.091003
C14	H38	1.089709
C14	H39	1.090615
C14	H37	1.090573
C16	C21	1.395512
C17	C23	1.387429
C17	C20	1.506446
C18	C22	1.462673
C18	C19	1.479081
C19	C26	1.392644
C19	C25	1.392185
C20	H41	1.091900
C20	H42	1.093131
C21	C24	1.382847
C21	H43	1.076929
C23	C24	1.385441
C23	H44	1.080964
C24	H45	1.082188
C25	C27	1.385195
C25	H46	1.080424
C26	H47	1.081294
C26	C28	1.384631
C27	H48	1.081648
C27	C29	1.386177
C28	H49	1.081776
C28	C29	1.386778
C29	H50	1.081985
C30	H51	1.086210
C30	H52	1.087232
C30	H53	1.085492

Total SCF energy

	Value	Units
Total Energy	-1384.97094025	Eh
Nuclear Repulsion	2784.49665268	Eh
Electronic Energy	-4169.46759293	Eh
One Electron Energy	-7417.78294438	Eh
Two Electron Energy	3248.31535145	Eh
Potential Energy	-2764.26873520	Eh
Kinetic Energy	1379.29779495	Eh
Virial Ratio	2.00411307
Dispersion correction	-0.025950655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.48436	30.59214	-0.89222
y	16.99318	-14.63866	2.35452
z	-13.18214	12.60267	-0.57947
μ [Debye]			6.56728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97094025	Eh
Final Single Point Energy	-1384.9968909
Nuclear Repulsion	2784.49665268	Eh
Dispersion correction	-0.025950655	Eh

Report data

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