picarbutrazox_E_CONF322_water

Title:	picarbutrazox_E_CONF322_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401189
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_CONF322_water
O	-3.613136	3.032198	-0.720435
O	2.652836	0.167924	-0.235931
O	-3.874961	1.393578	-2.258248
N	-1.838093	1.934956	-1.375322
N	0.277915	1.171262	-1.605750
N	1.617836	-3.849687	0.286743
N	2.298087	-1.125951	-0.118237
N	1.715411	-3.545628	2.407207
N	1.298837	-4.989318	0.878691
N	1.363955	-4.795164	2.137380
C	-5.004674	3.473620	-0.668108
C	-5.452327	4.014376	-2.018297
C	-5.910948	2.360258	-0.164772
C	-4.956855	4.603302	0.350003
C	-3.188081	2.065695	-1.519225
C	-0.971313	1.077373	-2.040138
C	1.218742	0.417487	-2.166038
C	2.252731	-1.550201	1.083174
C	2.522856	-0.746542	2.295478
C	2.605257	0.553768	-1.607005
C	-1.343997	0.214755	-3.074562
C	1.877224	-2.948895	1.246943
C	0.953166	-0.469956	-3.193408
C	-0.355001	-0.559296	-3.648353
C	1.736747	0.365292	2.588283
C	3.572146	-1.092712	3.141223
C	1.997198	1.117917	3.723485
C	3.835834	-0.330526	4.269648
C	3.047153	0.773101	4.564116
C	1.603430	-3.748469	-1.159198
H	-6.414715	4.512862	-1.894958
H	-5.582312	3.238097	-2.769832
H	-4.746466	4.754248	-2.399653
H	-5.537073	1.942026	0.771738
H	-6.900819	2.775547	0.032794
H	-6.034501	1.551426	-0.883266
H	-5.954682	5.019707	0.483100
H	-4.300355	5.409804	0.020052
H	-4.609948	4.250055	1.322107
H	-1.386317	2.533811	-0.697444
H	3.318366	-0.032099	-2.191529
H	2.929302	1.594525	-1.612698
H	-2.359224	0.147548	-3.426135
H	1.741730	-1.077193	-3.615991
H	-0.609780	-1.239256	-4.450144
H	0.916456	0.638723	1.937101
H	4.189080	-1.952901	2.915640
H	1.378528	1.975845	3.950260
H	4.656250	-0.601757	4.920443
H	3.249903	1.364477	5.447321
H	0.835176	-3.051934	-1.482998
H	2.569839	-3.419321	-1.527367
H	1.384155	-4.735985	-1.552044

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	1.460811
O1	C15	1.323958
O2	C20	1.425126
O2	N7	1.346778
O3	C15	1.212312
N4	C15	1.363917
N4	C16	1.388790
N4	H40	1.011063
N5	C16	1.325926
N5	C17	1.329381
N6	N9	1.323224
N6	C30	1.449551
N6	C22	1.341899
N7	C18	1.274925
N8	C22	1.314719
N8	N10	1.325771
N9	N10	1.275239
C11	C13	1.521267
C11	C14	1.521518
C11	C12	1.521782
C12	H33	1.091367
C12	H31	1.090821
C12	H32	1.088260
C13	H35	1.091486
C13	H34	1.091674
C13	H36	1.088902
C14	H38	1.091011
C14	H39	1.090924
C14	H37	1.089388
C16	C21	1.397511
C17	C23	1.383320
C17	C20	1.501171
C18	C19	1.479363
C18	C22	1.457453
C19	C25	1.392795
C19	C26	1.391448
C20	H42	1.090052
C20	H41	1.092444
C21	H43	1.076479
C21	C24	1.380762
C23	H44	1.081271
C23	C24	1.387897
C24	H45	1.081724
C25	C27	1.386709
C25	H46	1.082442
C26	H47	1.082322
C26	C28	1.387012
C27	H48	1.081767
C27	C29	1.388511
C28	H49	1.081750
C28	C29	1.388064
C29	H50	1.082074
C30	H53	1.085172
C30	H52	1.085280
C30	H51	1.086380

Solvation input


CPCM Dielectric	-0.05004878Eh
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	-1384.99737418	Eh
Nuclear Repulsion	2818.81444634	Eh
Electronic Energy	-4203.81182052	Eh
One Electron Energy	-7487.51325942	Eh
Two Electron Energy	3283.70143890	Eh
Potential Energy	-2764.22761334	Eh
Kinetic Energy	1379.23023916	Eh
Virial Ratio	2.00418142
Dispersion correction	-0.025497896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.08436	25.43704	0.35268
y	23.91594	-21.36971	2.54622
z	-6.45140	4.24082	-2.21058
μ [Debye]			8.61752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99737418	Eh
Final Single Point Energy	-1385.02287208
CPCM Dielectric	-0.05004878	Eh
Nuclear Repulsion	2818.81444634	Eh
Dispersion correction	-0.025497896	Eh

Report data

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