picarbutrazox_E_CONF359_water

Title:	picarbutrazox_E_CONF359_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401172
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_CONF359_water
O	-3.531043	2.615800	-0.619527
O	2.782110	0.245616	-0.311832
O	-3.691921	1.292851	-2.449203
N	-1.703911	1.707821	-1.402608
N	0.444629	1.076886	-1.692453
N	1.263138	-3.577791	0.381216
N	2.297266	-0.996804	-0.130020
N	1.434675	-3.224127	2.489135
N	0.820866	-4.652623	1.013623
N	0.930915	-4.429834	2.264334
C	-4.949047	2.943460	-0.494371
C	-4.975519	3.868279	0.713857
C	-5.443520	3.689299	-1.725570
C	-5.766524	1.692506	-0.205437
C	-3.051618	1.827140	-1.569313
C	-0.793542	0.978416	-2.155183
C	1.422661	0.419565	-2.305383
C	2.183192	-1.348514	1.090016
C	2.514770	-0.522907	2.271927
C	2.792336	0.550023	-1.702807
C	-1.115440	0.217401	-3.282142
C	1.647688	-2.686745	1.308145
C	1.210621	-0.361627	-3.427117
C	-0.085577	-0.449794	-3.915818
C	3.485925	-0.954787	3.171118
C	1.858241	0.685945	2.490962
C	3.799745	-0.182816	4.279629
C	2.166985	1.448984	3.607280
C	3.137926	1.017343	4.501710
C	1.234687	-3.518112	-1.067135
H	-4.599077	3.369383	1.608118
H	-6.000156	4.180191	0.912854
H	-4.380981	4.766923	0.542562
H	-4.791794	4.531455	-1.962766
H	-5.526525	3.054553	-2.605012
H	-6.435629	4.091557	-1.518581
H	-5.832635	1.019901	-1.057783
H	-6.782710	1.987470	0.057364
H	-5.354876	1.143028	0.642381
H	-1.290302	2.201280	-0.622935
H	3.507667	-0.087049	-2.228225
H	3.147807	1.579514	-1.759306
H	-2.122672	0.141417	-3.654342
H	2.027609	-0.893027	-3.895208
H	-0.300562	-1.051683	-4.788801
H	4.003295	-1.890813	3.002941
H	1.097418	1.026838	1.799627
H	4.559021	-0.522830	4.971737
H	1.647560	2.383018	3.777634
H	3.378119	1.615832	5.370665
H	0.859114	-4.471106	-1.424614
H	0.574980	-2.721687	-1.400082
H	2.232059	-3.350863	-1.461194

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	1.324359
O1	C11	1.460740
O2	C20	1.423931
O2	N7	1.346008
O3	C15	1.212295
N4	C15	1.363210
N4	C16	1.388226
N4	H40	1.011170
N5	C16	1.325475
N5	C17	1.328270
N6	C22	1.342028
N6	C30	1.449859
N6	N9	1.323181
N7	C18	1.274834
N8	C22	1.314873
N8	N10	1.325911
N9	N10	1.275156
C11	C12	1.521777
C11	C13	1.522048
C11	C14	1.522050
C12	H33	1.091045
C12	H31	1.091013
C12	H32	1.089390
C13	H34	1.090979
C13	H36	1.090384
C13	H35	1.087755
C14	H39	1.090952
C14	H37	1.087778
C14	H38	1.090276
C16	C21	1.397426
C17	C23	1.383296
C17	C20	1.502041
C18	C22	1.457809
C18	C19	1.479353
C19	C25	1.392195
C19	C26	1.392957
C20	H42	1.090598
C20	H41	1.092531
C21	H43	1.076486
C21	C24	1.381055
C23	H44	1.081187
C23	C24	1.388067
C24	H45	1.081937
C25	H46	1.082636
C25	C27	1.386802
C26	C28	1.386981
C26	H47	1.083053
C27	C29	1.388419
C27	H48	1.082184
C28	C29	1.388901
C28	H49	1.082239
C29	H50	1.082111
C30	H51	1.084917
C30	H53	1.085360
C30	H52	1.086444

Solvation input


CPCM Dielectric	-0.04938313Eh
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	-1384.99691266	Eh
Nuclear Repulsion	2845.94704472	Eh
Electronic Energy	-4230.94395738	Eh
One Electron Energy	-7541.77794370	Eh
Two Electron Energy	3310.83398632	Eh
Potential Energy	-2764.22707347	Eh
Kinetic Energy	1379.23016081	Eh
Virial Ratio	2.00418114
Dispersion correction	-0.025849713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.49787	25.00988	0.51201
y	20.55375	-18.33407	2.21968
z	-5.38291	3.28568	-2.09723
μ [Debye]			7.87035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99691266	Eh
Final Single Point Energy	-1385.02276237
CPCM Dielectric	-0.04938313	Eh
Nuclear Repulsion	2845.94704472	Eh
Dispersion correction	-0.025849713	Eh

Report data

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