picarbutrazox_E_CONF380_water

Title:	picarbutrazox_E_CONF380_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401162
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_CONF380_water
O	-3.765410	3.295263	-0.918268
O	2.506903	0.144742	-0.233053
O	-4.103868	1.495847	-2.247660
N	-2.052672	2.015043	-1.387651
N	0.040846	1.182958	-1.593528
N	2.077678	-3.981293	0.311615
N	2.331632	-1.184311	-0.108307
N	2.198068	-3.659174	2.428072
N	1.947331	-5.153202	0.911717
N	2.024124	-4.947582	2.167713
C	-5.147960	3.768334	-0.892177
C	-6.050939	2.749123	-0.213201
C	-5.058211	5.027318	-0.042414
C	-5.630851	4.125902	-2.290356
C	-3.388777	2.210381	-1.578723
C	-1.230762	1.042005	-1.942129
C	0.943767	0.330258	-2.068660
C	2.404002	-1.611835	1.090762
C	2.623659	-0.782365	2.296203
C	2.356745	0.525082	-1.601296
C	-1.667841	0.018161	-2.786617
C	2.234429	-3.048926	1.263731
C	0.615308	-0.707195	-2.923374
C	-0.718448	-0.856786	-3.275809
C	3.757174	-0.981521	3.079332
C	1.703065	0.202124	2.648139
C	3.969557	-0.200520	4.205664
C	1.914223	0.973194	3.781361
C	3.047315	0.774598	4.560059
C	2.014430	-3.888452	-1.133108
H	-6.181966	1.840473	-0.795757
H	-7.037239	3.190421	-0.071634
H	-5.667408	2.479924	0.771454
H	-4.403985	5.772241	-0.497604
H	-6.048161	5.470735	0.058181
H	-4.687796	4.808287	0.960123
H	-6.581138	4.653587	-2.207834
H	-5.795914	3.256735	-2.922061
H	-4.927795	4.793054	-2.790689
H	-1.565505	2.682491	-0.805197
H	3.056149	-0.034010	-2.226291
H	2.634576	1.578155	-1.627833
H	-2.702974	-0.098428	-3.056907
H	1.375952	-1.381448	-3.292156
H	-1.023961	-1.660001	-3.933135
H	4.476403	-1.743419	2.807008
H	0.816337	0.358685	2.046727
H	4.853855	-0.357880	4.808870
H	1.191785	1.730723	4.055465
H	3.210258	1.379094	5.442695
H	1.920070	-4.897258	-1.520902
H	1.152192	-3.302474	-1.437773
H	2.919434	-3.434319	-1.524415

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	1.461479
O1	C15	1.324773
O2	C20	1.428039
O2	N7	1.346352
O3	C15	1.212184
N4	H40	1.010975
N4	C16	1.389167
N4	C15	1.363760
N5	C17	1.329704
N5	C16	1.326038
N6	C22	1.341791
N6	N9	1.323058
N6	C30	1.449084
N7	C18	1.275061
N8	C22	1.315072
N8	N10	1.325910
N9	N10	1.275030
C11	C14	1.521822
C11	C13	1.521576
C11	C12	1.521568
C12	H32	1.089758
C12	H33	1.090463
C12	H31	1.087283
C13	H34	1.090926
C13	H35	1.089376
C13	H36	1.090991
C14	H37	1.090095
C14	H38	1.087082
C14	H39	1.090739
C16	C21	1.397303
C17	C20	1.500964
C17	C23	1.383738
C18	C22	1.457362
C18	C19	1.479648
C19	C25	1.392053
C19	C26	1.393044
C20	H42	1.089430
C20	H41	1.091956
C21	H43	1.076174
C21	C24	1.380648
C23	C24	1.387621
C23	H44	1.081294
C24	H45	1.081929
C25	C27	1.386973
C25	H46	1.082561
C26	C28	1.386841
C26	H47	1.082818
C27	H48	1.081944
C27	C29	1.388157
C28	H49	1.082081
C28	C29	1.389139
C29	H50	1.082133
C30	H53	1.085537
C30	H52	1.086115
C30	H51	1.084886

Solvation input


CPCM Dielectric	-0.05016675Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1384.99730526	Eh
Nuclear Repulsion	2794.79518477	Eh
Electronic Energy	-4179.79249003	Eh
One Electron Energy	-7439.34844650	Eh
Two Electron Energy	3259.55595647	Eh
Potential Energy	-2764.22842253	Eh
Kinetic Energy	1379.23111726	Eh
Virial Ratio	2.00418073
Dispersion correction	-0.025228120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.68478	26.65533	-0.02945
y	25.28574	-22.77052	2.51522
z	-7.43074	5.23563	-2.19510
μ [Debye]			8.48583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99730526	Eh
Final Single Point Energy	-1385.02253338
CPCM Dielectric	-0.05016675	Eh
Nuclear Repulsion	2794.79518477	Eh
Dispersion correction	-0.025228120	Eh

Report data

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