picarbutrazox_E_CONF290_gas

Title:	picarbutrazox_E_CONF290_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401503
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_CONF290_gas
O	-3.387240	0.530138	-1.365565
O	3.008109	-0.464496	-0.463661
O	-2.867944	2.593587	-2.139720
N	-1.275464	1.067914	-1.535686
N	0.978105	1.032095	-1.420936
N	1.646556	0.404154	3.374797
N	2.561752	-0.137987	0.767930
N	0.792520	-1.557445	3.489897
N	1.054567	0.283115	4.556232
N	0.555415	-0.887103	4.610012
C	-4.830339	0.659256	-1.452933
C	-5.267350	0.851234	-2.900338
C	-5.323029	-0.685317	-0.933113
C	-5.333674	1.781003	-0.552546
C	-2.560952	1.506674	-1.722525
C	-0.090198	1.759384	-1.723612
C	2.181557	1.569236	-1.515029
C	1.940454	-1.079388	1.364159
C	1.620656	-2.413485	0.809745
C	3.363303	0.694727	-1.167665
C	0.000877	3.077588	-2.173783
C	1.478019	-0.753212	2.711896
C	2.383882	2.876117	-1.932045
C	1.267091	3.622780	-2.272621
C	1.011647	-2.523405	-0.439213
C	1.912384	-3.566870	1.531351
C	0.697449	-3.770522	-0.951831
C	1.612991	-4.813345	1.005464
C	1.002636	-4.918237	-0.234508
C	2.297917	1.643135	3.019162
H	-6.353529	0.774284	-2.961733
H	-4.847968	0.073725	-3.540589
H	-4.978351	1.821890	-3.296381
H	-4.957974	-1.507920	-1.548996
H	-4.998030	-0.857471	0.093390
H	-6.412238	-0.713247	-0.948997
H	-4.964720	1.658305	0.466717
H	-6.423042	1.746695	-0.512500
H	-5.044124	2.765253	-0.912247
H	-1.149652	0.135572	-1.171133
H	3.839847	0.334764	-2.082300
H	4.108085	1.278875	-0.615089
H	-0.876527	3.648729	-2.426027
H	3.379396	3.296540	-1.987658
H	1.378922	4.644800	-2.610246
H	0.783418	-1.631765	-1.007939
H	2.368412	-3.495681	2.508596
H	0.217195	-3.846187	-1.918469
H	1.849447	-5.703472	1.572713
H	0.762325	-5.892141	-0.640401
H	1.845937	2.072047	2.129043
H	2.175728	2.318862	3.859920
H	3.354762	1.479454	2.826720

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	1.451496
O1	C15	1.328079
O2	N7	1.350059
O2	C20	1.401992
O3	C15	1.204025
N4	C15	1.371094
N4	C16	1.385028
N4	H40	1.008954
N5	C17	1.321238
N5	C16	1.327341
N6	C30	1.444237
N6	C22	1.344373
N6	N9	1.326985
N7	C18	1.275828
N8	C22	1.312244
N8	N10	1.326738
N9	N10	1.273364
C11	C13	1.523428
C11	C14	1.523929
C11	C12	1.524079
C12	H31	1.090631
C12	H33	1.087448
C12	H32	1.091019
C13	H36	1.089683
C13	H35	1.090399
C13	H34	1.090529
C14	H39	1.087185
C14	H38	1.090644
C14	H37	1.090907
C16	C21	1.395926
C17	C20	1.510613
C17	C23	1.386642
C18	C22	1.461722
C18	C19	1.479683
C19	C25	1.393869
C19	C26	1.391444
C20	H42	1.096024
C20	H41	1.092348
C21	H43	1.076878
C21	C24	1.382136
C23	H44	1.082080
C23	C24	1.385900
C24	H45	1.082138
C25	H46	1.081924
C25	C27	1.384485
C26	C28	1.385602
C26	H47	1.080758
C27	H48	1.082016
C27	C29	1.387422
C28	H49	1.081670
C28	C29	1.386025
C29	H50	1.082122
C30	H53	1.086622
C30	H52	1.085546
C30	H51	1.086537

Total SCF energy

	Value	Units
Total Energy	-1384.96957416	Eh
Nuclear Repulsion	2897.77633524	Eh
Electronic Energy	-4282.74590939	Eh
One Electron Energy	-7644.81623246	Eh
Two Electron Energy	3362.07032307	Eh
Potential Energy	-2764.26740656	Eh
Kinetic Energy	1379.29783241	Eh
Virial Ratio	2.00411205
Dispersion correction	-0.026095978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.61054	24.19523	0.58470
y	4.38137	-3.60899	0.77238
z	-13.85311	12.05299	-1.80013
μ [Debye]			5.19602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96957416	Eh
Final Single Point Energy	-1384.99567014
Nuclear Repulsion	2897.77633524	Eh
Dispersion correction	-0.026095978	Eh

Report data

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