picarbutrazox_E_CONF126_gas

Title:	picarbutrazox_E_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401571
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_CONF126_gas
O	-4.144439	0.623120	-1.757686
O	2.942745	-0.625584	-0.628735
O	-3.261610	2.704623	-1.887194
N	-1.976341	0.816399	-1.967010
N	0.235940	0.364024	-2.013806
N	0.006931	-2.570891	1.567559
N	1.977830	-1.259972	0.064023
N	1.163281	-2.290420	3.350836
N	-0.654256	-3.123506	2.576725
N	0.045376	-2.950670	3.626657
C	-5.531625	1.027605	-1.607034
C	-5.727048	1.832513	-0.327774
C	-6.012231	1.789984	-2.835605
C	-6.264741	-0.303661	-1.500504
C	-3.157194	1.505566	-1.870504
C	-0.685386	1.317271	-2.034906
C	1.519097	0.696876	-2.063371
C	2.181407	-1.336989	1.320630
C	3.323107	-0.767598	2.068096
C	2.515168	-0.426248	-1.968926
C	-0.365524	2.674647	-2.119181
C	1.144912	-2.052520	2.060948
C	1.942378	2.014194	-2.142608
C	0.973656	3.006089	-2.172311
C	4.098665	-1.579150	2.889836
C	3.623858	0.587872	1.963505
C	5.170516	-1.044670	3.585661
C	4.684927	1.121929	2.675164
C	5.463675	0.306360	3.483134
C	-0.541792	-2.614340	0.231916
H	-5.259928	2.813084	-0.376320
H	-5.327815	1.297919	0.535421
H	-6.793976	1.979807	-0.156263
H	-5.827058	1.220163	-3.747340
H	-7.088974	1.946851	-2.760963
H	-5.539567	2.764391	-2.930998
H	-5.926125	-0.876474	-0.636433
H	-6.117367	-0.911605	-2.393820
H	-7.334484	-0.130239	-1.386864
H	-2.019622	-0.190524	-1.938515
H	2.087616	-1.346411	-2.373061
H	3.425425	-0.185243	-2.518745
H	-1.131212	3.431662	-2.141793
H	2.995973	2.255323	-2.180598
H	1.260616	4.047117	-2.240252
H	3.861972	-2.628844	2.993493
H	3.019490	1.231763	1.338413
H	5.769554	-1.684988	4.219061
H	4.903473	2.178795	2.599740
H	6.294563	0.724476	4.035900
H	-1.536516	-3.042118	0.311808
H	-0.586267	-1.618692	-0.199567
H	0.074381	-3.234297	-0.414806

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	1.452787
O1	C15	1.328944
O2	C20	1.420799
O2	N7	1.346634
O3	C15	1.203710
N4	H40	1.008255
N4	C16	1.386379
N4	C15	1.370649
N5	C17	1.326552
N5	C16	1.325883
N6	C30	1.444620
N6	N9	1.327015
N6	C22	1.344300
N7	C18	1.275318
N8	N10	1.327298
N8	C22	1.311772
N9	N10	1.273466
C11	C14	1.523508
C11	C12	1.523999
C11	C13	1.523677
C12	H32	1.091001
C12	H33	1.090618
C12	H31	1.087234
C13	H34	1.090984
C13	H35	1.090667
C13	H36	1.087189
C14	H39	1.089651
C14	H38	1.090563
C14	H37	1.090594
C16	C21	1.397098
C17	C23	1.385919
C17	C20	1.504156
C18	C22	1.460951
C18	C19	1.478645
C19	C25	1.391173
C19	C26	1.392368
C20	H42	1.090391
C20	H41	1.092166
C21	H43	1.076968
C21	C24	1.380608
C23	H44	1.081503
C23	C24	1.386781
C24	H45	1.081990
C25	C27	1.385174
C25	H46	1.081030
C26	H47	1.081941
C26	C28	1.384754
C27	H48	1.081688
C27	C29	1.386267
C28	H49	1.081858
C28	C29	1.387233
C29	H50	1.082010
C30	H52	1.086034
C30	H51	1.085750
C30	H53	1.087320

Total SCF energy

	Value	Units
Total Energy	-1384.96971212	Eh
Nuclear Repulsion	2841.69971935	Eh
Electronic Energy	-4226.66943147	Eh
One Electron Energy	-7532.41151338	Eh
Two Electron Energy	3305.74208190	Eh
Potential Energy	-2764.27598926	Eh
Kinetic Energy	1379.30627714	Eh
Virial Ratio	2.00410600
Dispersion correction	-0.025746583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.89553	25.90242	0.00689
y	9.81195	-8.99932	0.81263
z	-12.45311	10.30551	-2.14760
μ [Debye]			5.83650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96971212	Eh
Final Single Point Energy	-1384.99545871
Nuclear Repulsion	2841.69971935	Eh
Dispersion correction	-0.025746583	Eh

Report data

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