picarbutrazox_Z_CONF114_gas

Title:	picarbutrazox_Z_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401086
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_Z_CONF114_gas
O	-5.601046	-0.280915	0.411707
O	1.417481	1.903733	-0.658133
O	-4.447250	-1.399469	2.007224
N	-3.497138	0.234368	0.723658
N	-1.488386	1.259201	0.634658
N	1.792197	-0.476872	-2.310387
N	2.553807	1.520460	-0.033279
N	3.498236	0.465676	-3.198276
N	1.760287	-0.728743	-3.610483
N	2.777188	-0.160739	-4.125924
C	-6.870909	-0.957707	0.607014
C	-7.772280	-0.296544	-0.428426
C	-6.745946	-2.447776	0.313072
C	-7.413102	-0.699832	2.008146
C	-4.525356	-0.571394	1.136605
C	-2.214009	0.328230	1.239811
C	-0.245686	1.484885	1.039637
C	3.292364	0.754392	-0.736897
C	4.594245	0.341809	-0.183923
C	0.525212	2.516770	0.262388
C	-1.713763	-0.456036	2.282204
C	2.874126	0.273077	-2.064182
C	0.337945	0.780887	2.082604
C	-0.418610	-0.207224	2.694970
C	5.405723	-0.568357	-0.856682
C	5.030638	0.852762	1.041637
C	6.620383	-0.962555	-0.315114
C	6.239992	0.455325	1.577771
C	7.041954	-0.455686	0.901734
C	0.765441	-0.974601	-1.427740
H	-8.773037	-0.724604	-0.377654
H	-7.394452	-0.448843	-1.439974
H	-7.858092	0.776393	-0.253135
H	-6.148548	-2.969814	1.056472
H	-7.739945	-2.896895	0.308274
H	-6.306256	-2.617035	-0.670906
H	-6.824069	-1.190125	2.779395
H	-8.432857	-1.081055	2.074139
H	-7.449244	0.369280	2.222608
H	-3.684532	0.894750	-0.015550
H	-0.162753	3.104428	-0.343402
H	1.082385	3.184291	0.924459
H	-2.314914	-1.216476	2.751502
H	1.350418	0.993174	2.395713
H	0.000121	-0.787972	3.506430
H	5.109663	-0.963784	-1.817555
H	4.417908	1.570211	1.568755
H	7.239551	-1.665868	-0.854937
H	6.564049	0.863509	2.525754
H	7.991565	-0.760854	1.320851
H	0.473397	-1.966293	-1.760203
H	1.151580	-1.036725	-0.413764
H	-0.100514	-0.317086	-1.435733

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	C15	1.329272
O1	C11	1.452152
O2	N7	1.352249
O2	C20	1.421027
O3	C15	1.204071
N4	C16	1.386234
N4	H40	1.008786
N4	C15	1.370040
N5	C16	1.326441
N5	C17	1.326365
N6	C30	1.442577
N6	N9	1.324653
N6	C22	1.339258
N7	C18	1.275698
N8	N10	1.331479
N8	C22	1.308731
N9	N10	1.273733
C11	C13	1.523917
C11	C14	1.524350
C11	C12	1.523726
C12	H32	1.090495
C12	H33	1.090543
C12	H31	1.089646
C13	H36	1.090958
C13	H34	1.087222
C13	H35	1.090763
C14	H38	1.090682
C14	H37	1.087277
C14	H39	1.091009
C16	C21	1.397105
C17	C20	1.504389
C17	C23	1.387090
C18	C19	1.473397
C18	C22	1.472506
C19	C26	1.397680
C19	C25	1.392661
C20	H42	1.092870
C20	H41	1.088861
C21	H43	1.076983
C21	C24	1.381921
C23	H44	1.080835
C23	C24	1.386986
C24	H45	1.082160
C25	C27	1.387115
C25	H46	1.080412
C26	H47	1.080752
C26	C28	1.381279
C27	C29	1.383964
C27	H48	1.081401
C28	H49	1.081804
C28	C29	1.389284
C29	H50	1.081918
C30	H52	1.086789
C30	H51	1.085944
C30	H53	1.087321

Total SCF energy

	Value	Units
Total Energy	-1384.97114787	Eh
Nuclear Repulsion	2794.30807617	Eh
Electronic Energy	-4179.27922403	Eh
One Electron Energy	-7437.09154032	Eh
Two Electron Energy	3257.81231628	Eh
Potential Energy	-2764.26562074	Eh
Kinetic Energy	1379.29447287	Eh
Virial Ratio	2.00411564
Dispersion correction	-0.026528499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.77276	33.37030	-1.40246
y	-9.08971	8.79685	-0.29285
z	12.63591	-10.51001	2.12591
μ [Debye]			6.51620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97114787	Eh
Final Single Point Energy	-1384.99767637
Nuclear Repulsion	2794.30807617	Eh
Dispersion correction	-0.026528499	Eh

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