picarbutrazox_E_CONF91_gas

Title:	picarbutrazox_E_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401411
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_CONF91_gas
O	-4.485662	0.161606	0.139950
O	2.024760	-1.120235	1.598178
O	-4.215165	-1.462282	-1.416187
N	-2.679927	-1.067266	0.230422
N	-0.628263	-1.849870	0.755515
N	1.604245	1.824706	1.848460
N	2.600385	-0.805125	0.413251
N	3.710518	1.886096	2.227761
N	1.806334	2.655939	2.861747
N	3.060566	2.682167	3.076441
C	-5.763702	0.657891	-0.339006
C	-5.646548	1.183183	-1.765236
C	-6.837794	-0.415522	-0.214965
C	-6.061791	1.808680	0.614717
C	-3.848347	-0.844554	-0.450248
C	-1.665455	-1.967548	-0.058998
C	0.423967	-2.641152	0.591387
C	2.991570	0.405018	0.349741
C	3.610156	0.874677	-0.902147
C	1.556375	-2.452182	1.563712
C	-1.713017	-2.912604	-1.088395
C	2.793117	1.348151	1.465349
C	0.485084	-3.598245	-0.405261
C	-0.611551	-3.728119	-1.246517
C	4.413786	2.012641	-0.922326
C	3.386901	0.178665	-2.092225
C	4.983962	2.443691	-2.110858
C	3.955474	0.615667	-3.273926
C	4.755766	1.751014	-3.288295
C	0.285810	1.563043	1.324062
H	-5.484679	0.389832	-2.490422
H	-4.833194	1.905490	-1.850387
H	-6.569756	1.697969	-2.033676
H	-6.682873	-1.239215	-0.907970
H	-6.876155	-0.814810	0.799493
H	-7.812133	0.024117	-0.431355
H	-7.015673	2.267421	0.356240
H	-5.293497	2.580631	0.557498
H	-6.125391	1.465180	1.647745
H	-2.488581	-0.486527	1.032181
H	1.214707	-2.651833	2.580542
H	2.376022	-3.139614	1.336568
H	-2.571516	-2.998081	-1.733038
H	1.363815	-4.216439	-0.524998
H	-0.607489	-4.467384	-2.036681
H	4.617270	2.552327	-0.007348
H	2.755946	-0.699780	-2.085908
H	5.610703	3.325404	-2.111491
H	3.769210	0.072213	-4.190747
H	5.196464	2.093603	-4.215144
H	-0.006848	0.533139	1.518476
H	-0.403381	2.246712	1.810034
H	0.269033	1.741483	0.250501

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	1.452269
O1	C15	1.329234
O2	N7	1.354507
O2	C20	1.412323
O3	C15	1.203820
N4	C15	1.370444
N4	H40	1.008310
N4	C16	1.386876
N5	C16	1.324027
N5	C17	1.326745
N6	C30	1.442821
N6	C22	1.336898
N6	N9	1.326099
N7	C18	1.273383
N8	C22	1.308542
N8	N10	1.332826
N9	N10	1.272745
C11	C12	1.524398
C11	C14	1.524060
C11	C13	1.523573
C12	H31	1.086969
C12	H33	1.090586
C12	H32	1.091111
C13	H36	1.090616
C13	H35	1.090884
C13	H34	1.087532
C14	H37	1.089562
C14	H38	1.090623
C14	H39	1.090497
C16	C21	1.398231
C17	C20	1.504484
C17	C23	1.383138
C18	C19	1.473245
C18	C22	1.474267
C19	C25	1.393266
C19	C26	1.396625
C20	H41	1.091119
C20	H42	1.093608
C21	C24	1.379599
C21	H43	1.076983
C23	H44	1.081050
C23	C24	1.388232
C24	H45	1.082076
C25	C27	1.386908
C25	H46	1.081597
C26	C28	1.382267
C26	H47	1.081577
C27	H48	1.081768
C27	C29	1.385003
C28	H49	1.081941
C28	C29	1.389132
C29	H50	1.081957
C30	H53	1.088419
C30	H52	1.085613
C30	H51	1.088186

Total SCF energy

	Value	Units
Total Energy	-1384.97171783	Eh
Nuclear Repulsion	2846.78934888	Eh
Electronic Energy	-4231.76106671	Eh
One Electron Energy	-7542.16800203	Eh
Two Electron Energy	3310.40693532	Eh
Potential Energy	-2764.27059820	Eh
Kinetic Energy	1379.29888037	Eh
Virial Ratio	2.00411284
Dispersion correction	-0.026127878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.86427	32.01396	-1.85031
y	2.38830	-3.30976	-0.92146
z	-12.14302	10.59079	-1.55223
μ [Debye]			6.57052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97171783	Eh
Final Single Point Energy	-1384.99784571
Nuclear Repulsion	2846.78934888	Eh
Dispersion correction	-0.026127878	Eh

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