picarbutrazox_E_CONF66_gas

Title:	picarbutrazox_E_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401421
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_CONF66_gas
O	-4.945041	-0.165869	0.236693
O	1.782831	-1.666617	-1.087728
O	-4.162815	-0.224068	2.361229
N	-2.942385	-0.973025	0.580413
N	-0.886961	-1.856580	0.282871
N	1.378185	0.899811	-2.436137
N	2.661890	-0.999366	-0.304320
N	3.354923	0.706271	-3.234147
N	1.339027	1.279229	-3.705126
N	2.519375	1.159945	-4.166652
C	-6.235132	0.429553	0.538355
C	-6.897638	0.518005	-0.830986
C	-7.053411	-0.472902	1.454040
C	-6.062900	1.824660	1.126713
C	-4.046366	-0.426763	1.180317
C	-1.762085	-1.403325	1.167315
C	0.290620	-2.306209	0.699611
C	3.099938	0.073363	-0.834555
C	4.063906	0.881855	-0.065682
C	1.236302	-2.764161	-0.374955
C	-1.500520	-1.377274	2.540864
C	2.635558	0.538281	-2.153472
C	0.649794	-2.322205	2.035712
C	-0.272514	-1.848038	2.958974
C	4.132440	0.744386	1.322573
C	4.914289	1.785194	-0.699389
C	5.031128	1.495519	2.056682
C	5.816769	2.532452	0.042748
C	5.878136	2.393055	1.419339
C	0.192903	0.901122	-1.614050
H	-6.317485	1.138722	-1.514600
H	-7.888925	0.960790	-0.737314
H	-7.013933	-0.468881	-1.280244
H	-7.119844	-1.483842	1.049271
H	-6.644155	-0.526470	2.459813
H	-8.069231	-0.082383	1.526973
H	-7.038283	2.307341	1.199189
H	-5.437361	2.445789	0.483876
H	-5.627377	1.804187	2.122866
H	-2.967570	-1.101543	-0.419696
H	2.038486	-3.378482	0.041613
H	0.700346	-3.345974	-1.124379
H	-2.227782	-1.007935	3.244051
H	1.620808	-2.685639	2.341298
H	-0.034135	-1.842715	4.014422
H	3.468224	0.053007	1.823250
H	4.891536	1.891084	-1.775322
H	5.068344	1.385096	3.132388
H	6.475915	3.224885	-0.463511
H	6.579382	2.981893	1.995691
H	-0.453459	1.707128	-1.947864
H	-0.328863	-0.050036	-1.684561
H	0.468879	1.070405	-0.576322

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	1.452536
O1	C15	1.328950
O2	N7	1.353402
O2	C20	1.418218
O3	C15	1.203827
N4	C15	1.370059
N4	C16	1.386622
N4	H40	1.008647
N5	C16	1.324207
N5	C17	1.327605
N6	C30	1.442471
N6	N9	1.325075
N6	C22	1.338503
N7	C18	1.274277
N8	C22	1.309032
N8	N10	1.331738
N9	N10	1.272971
C11	C14	1.523861
C11	C12	1.523756
C11	C13	1.523970
C12	H32	1.089717
C12	H31	1.090502
C12	H33	1.090551
C13	H35	1.087170
C13	H34	1.090986
C13	H36	1.090740
C14	H38	1.091027
C14	H39	1.087391
C14	H37	1.090690
C16	C21	1.398475
C17	C23	1.383628
C17	C20	1.502906
C18	C19	1.474469
C18	C22	1.473547
C19	C26	1.393111
C19	C25	1.396727
C20	H42	1.089675
C20	H41	1.092894
C21	C24	1.380012
C21	H43	1.076937
C23	H44	1.080896
C23	C24	1.388488
C24	H45	1.082046
C25	H46	1.081603
C25	C27	1.382301
C26	H47	1.081371
C26	C28	1.386951
C27	H48	1.081999
C27	C29	1.388956
C28	H49	1.081774
C28	C29	1.384991
C29	H50	1.081969
C30	H53	1.087060
C30	H51	1.085754
C30	H52	1.087158

Total SCF energy

	Value	Units
Total Energy	-1384.97207171	Eh
Nuclear Repulsion	2827.61339638	Eh
Electronic Energy	-4212.58546809	Eh
One Electron Energy	-7503.78782483	Eh
Two Electron Energy	3291.20235673	Eh
Potential Energy	-2764.27407946	Eh
Kinetic Energy	1379.30200775	Eh
Virial Ratio	2.00411082
Dispersion correction	-0.026340897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.70886	32.15809	-1.55077
y	5.21193	-5.47510	-0.26317
z	12.99626	-10.97327	2.02299
μ [Debye]			6.51346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97207171	Eh
Final Single Point Energy	-1384.99841261
Nuclear Repulsion	2827.61339638	Eh
Dispersion correction	-0.026340897	Eh

Report data

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