picarbutrazox_E_CONF60_gas

Title:	picarbutrazox_E_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401426
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_CONF60_gas
O	-5.009819	-0.225075	0.172928
O	1.793757	-1.600866	-1.158682
O	-4.213720	-0.293603	2.291383
N	-2.979769	-0.973130	0.492140
N	-0.917994	-1.835527	0.175502
N	1.415357	1.047383	-2.340421
N	2.682687	-0.995004	-0.336891
N	3.388790	0.884142	-3.153806
N	1.377906	1.505379	-3.583256
N	2.555949	1.402352	-4.054607
C	-6.321519	0.309747	0.494302
C	-7.095863	-0.648685	1.391226
C	-6.204675	1.696698	1.114937
C	-6.993837	0.403259	-0.869777
C	-4.097772	-0.473450	1.106692
C	-1.790945	-1.394197	1.068470
C	0.265951	-2.277991	0.581878
C	3.132546	0.104367	-0.798527
C	4.108397	0.849886	0.017635
C	1.211734	-2.715294	-0.501192
C	-1.518616	-1.369416	2.439806
C	2.669655	0.657005	-2.083704
C	0.634057	-2.298636	1.915738
C	-0.284144	-1.833011	2.847131
C	4.196166	0.603579	1.389925
C	4.950166	1.801790	-0.553411
C	5.105662	1.294189	2.168365
C	5.863509	2.488509	0.232860
C	5.944406	2.240101	1.592925
C	0.231255	1.010202	-1.517460
H	-8.126161	-0.301805	1.480191
H	-6.677878	-0.711168	2.392938
H	-7.124141	-1.650889	0.960939
H	-7.199218	2.136656	1.199357
H	-5.767038	1.671256	2.110061
H	-5.606510	2.358088	0.486248
H	-8.002875	0.800021	-0.760685
H	-7.069560	-0.576169	-1.343290
H	-6.444952	1.065701	-1.539931
H	-3.009115	-1.092868	-0.508974
H	1.994309	-3.366046	-0.103156
H	0.669615	-3.249909	-1.280403
H	-2.243057	-1.007566	3.149750
H	1.609298	-2.657918	2.212563
H	-0.038238	-1.830060	3.900848
H	3.538355	-0.124712	1.844337
H	4.913041	1.993712	-1.616947
H	5.157696	1.098506	3.231253
H	6.516035	3.219067	-0.226136
H	6.654857	2.780498	2.204327
H	0.513558	1.076024	-0.469961
H	-0.391333	1.861929	-1.773866
H	-0.319141	0.085507	-1.671866

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	1.452540
O1	C15	1.328697
O2	C20	1.418800
O2	N7	1.353738
O3	C15	1.203861
N4	C15	1.370140
N4	C16	1.386635
N4	H40	1.008676
N5	C16	1.324465
N5	C17	1.327645
N6	C30	1.442479
N6	N9	1.325067
N6	C22	1.338492
N7	C18	1.274401
N8	N10	1.331769
N8	C22	1.309147
N9	N10	1.273017
C11	C13	1.523966
C11	C14	1.523636
C11	C12	1.524032
C12	H31	1.090759
C12	H32	1.087218
C12	H33	1.091036
C13	H36	1.091095
C13	H35	1.087403
C13	H34	1.090782
C14	H37	1.089715
C14	H39	1.090509
C14	H38	1.090517
C16	C21	1.398335
C17	C23	1.383875
C17	C20	1.502924
C18	C22	1.473552
C18	C19	1.474518
C19	C25	1.396979
C19	C26	1.393122
C20	H41	1.092856
C20	H42	1.089438
C21	C24	1.380129
C21	H43	1.076926
C23	H44	1.080872
C23	C24	1.388306
C24	H45	1.082034
C25	H46	1.081487
C25	C27	1.382061
C26	H47	1.081352
C26	C28	1.387083
C27	H48	1.082003
C27	C29	1.389018
C28	H49	1.081750
C28	C29	1.384929
C29	H50	1.081934
C30	H51	1.086868
C30	H52	1.085725
C30	H53	1.087124

Total SCF energy

	Value	Units
Total Energy	-1384.97187806	Eh
Nuclear Repulsion	2826.57110020	Eh
Electronic Energy	-4211.54297826	Eh
One Electron Energy	-7501.68772840	Eh
Two Electron Energy	3290.14475014	Eh
Potential Energy	-2764.27277899	Eh
Kinetic Energy	1379.30090093	Eh
Virial Ratio	2.00411149
Dispersion correction	-0.026452716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.15503	32.58732	-1.56772
y	3.88172	-4.26623	-0.38451
z	12.96024	-10.95464	2.00560
μ [Debye]			6.54384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97187806	Eh
Final Single Point Energy	-1384.99833078
Nuclear Repulsion	2826.5711002	Eh
Dispersion correction	-0.026452716	Eh

Report data

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