picarbutrazox_E_CONF65_gas

Title:	picarbutrazox_E_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401422
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_CONF65_gas
O	-5.053879	-0.400527	0.212434
O	1.878439	-0.658853	1.753909
O	-4.252421	-1.471832	-1.614303
N	-2.994601	-1.140174	0.263739
N	-0.882232	-1.629395	0.896585
N	1.496515	2.208040	1.346093
N	2.722058	-0.598287	0.697291
N	3.512120	2.510246	2.000568
N	1.507756	3.269625	2.139854
N	2.710379	3.437181	2.521623
C	-6.385969	-0.141684	-0.307612
C	-7.071589	0.573091	0.849886
C	-6.322909	0.776635	-1.521718
C	-7.115545	-1.443442	-0.619266
C	-4.130804	-1.042010	-0.496083
C	-1.795780	-1.761145	-0.053883
C	0.311847	-2.187141	0.735893
C	3.166259	0.574361	0.469702
C	4.094972	0.753043	-0.661697
C	1.304384	-1.953581	1.840255
C	-1.555728	-2.466454	-1.237111
C	2.747495	1.737946	1.270859
C	0.650347	-2.907996	-0.396496
C	-0.309821	-3.040154	-1.389877
C	4.970299	1.835653	-0.714404
C	4.106051	-0.180054	-1.700786
C	5.841988	1.976766	-1.783794
C	4.974817	-0.031226	-2.765561
C	5.847686	1.048038	-2.811092
C	0.271399	1.726296	0.756123
H	-7.112783	-0.057380	1.738724
H	-8.094365	0.828758	0.574058
H	-6.554813	1.497496	1.109802
H	-5.866519	0.295791	-2.383515
H	-7.334729	1.072140	-1.801588
H	-5.767283	1.687600	-1.294304
H	-8.158514	-1.222313	-0.849076
H	-7.105736	-2.113260	0.241834
H	-6.690395	-1.965827	-1.472514
H	-3.007354	-0.730688	1.185482
H	0.803566	-1.975493	2.807450
H	2.090345	-2.712830	1.830124
H	-2.311992	-2.560860	-1.997926
H	1.634915	-3.342117	-0.498696
H	-0.088970	-3.595478	-2.291933
H	4.991286	2.557825	0.090193
H	3.420851	-1.016410	-1.673780
H	6.521453	2.818152	-1.808178
H	4.968024	-0.757350	-3.567663
H	6.525739	1.164202	-3.646197
H	-0.235083	1.034405	1.424480
H	-0.368314	2.579174	0.550120
H	0.492186	1.211688	-0.175506

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	1.453242
O1	C15	1.328745
O2	N7	1.353441
O2	C20	1.418913
O3	C15	1.204140
N4	H40	1.008688
N4	C16	1.386961
N4	C15	1.370373
N5	C16	1.324884
N5	C17	1.327677
N6	C30	1.442585
N6	N9	1.325574
N6	C22	1.338506
N7	C18	1.274447
N8	N10	1.331726
N8	C22	1.309035
N9	N10	1.272841
C11	C13	1.523594
C11	C12	1.523411
C11	C14	1.524462
C12	H33	1.090476
C12	H32	1.089733
C12	H31	1.090515
C13	H34	1.087289
C13	H35	1.090610
C13	H36	1.091006
C14	H37	1.090640
C14	H38	1.090984
C14	H39	1.087047
C16	C21	1.398254
C17	C20	1.503095
C17	C23	1.384384
C18	C19	1.474618
C18	C22	1.473481
C19	C25	1.393205
C19	C26	1.396603
C20	H41	1.089387
C20	H42	1.092839
C21	C24	1.380128
C21	H43	1.076888
C23	H44	1.080870
C23	C24	1.387874
C24	H45	1.082065
C25	H46	1.081365
C25	C27	1.386849
C26	C28	1.382263
C26	H47	1.081536
C27	C29	1.384886
C27	H48	1.081757
C28	H49	1.081975
C28	C29	1.388807
C29	H50	1.081966
C30	H53	1.086969
C30	H52	1.085850
C30	H51	1.087170

Total SCF energy

	Value	Units
Total Energy	-1384.97193283	Eh
Nuclear Repulsion	2822.14154987	Eh
Electronic Energy	-4207.11348270	Eh
One Electron Energy	-7492.84823449	Eh
Two Electron Energy	3285.73475180	Eh
Potential Energy	-2764.26993448	Eh
Kinetic Energy	1379.29800165	Eh
Virial Ratio	2.00411364
Dispersion correction	-0.026352031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.00640	33.33680	-1.66960
y	-4.60357	3.14273	-1.46084
z	-11.39122	10.03380	-1.35742
μ [Debye]			6.61073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97193283	Eh
Final Single Point Energy	-1384.99828486
Nuclear Repulsion	2822.14154987	Eh
Dispersion correction	-0.026352031	Eh

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