picarbutrazox_Z_CONF238_water

Title:	picarbutrazox_Z_CONF238_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400816
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_CONF238_water
O	-6.228365	0.416466	0.433269
O	1.507263	-0.183864	-1.482433
O	-5.147683	-0.477383	2.208677
N	-4.046673	0.276400	0.353502
N	-1.919365	0.208027	-0.405155
N	4.091105	-1.510882	-2.250413
N	2.294267	0.717283	-0.846730
N	3.992418	-2.122308	-0.200628
N	4.374487	-2.801375	-2.203239
N	4.316361	-3.152371	-0.979433
C	-7.590670	0.245538	0.933307
C	-7.807042	1.046828	2.208263
C	-8.437394	0.824870	-0.190696
C	-7.916707	-1.229722	1.115281
C	-5.156642	0.023694	1.104715
C	-2.728397	-0.081643	0.604379
C	-0.631816	-0.107780	-0.325752
C	3.472073	0.276663	-0.629747
C	4.468591	1.167973	-0.017360
C	0.164380	0.252995	-1.549307
C	-2.274505	-0.689521	1.776282
C	3.846000	-1.098146	-1.005887
C	-0.083621	-0.736602	0.779429
C	-0.933849	-1.014616	1.840741
C	4.259424	2.550216	0.002040
C	5.635344	0.653020	0.546111
C	5.194141	3.390762	0.579400
C	6.567725	1.500866	1.127014
C	6.351522	2.869842	1.146564
C	4.003676	-0.790162	-3.502370
H	-7.279442	0.636888	3.066688
H	-8.870929	1.044641	2.448110
H	-7.503106	2.086163	2.075291
H	-9.492451	0.743374	0.068272
H	-8.215054	1.879921	-0.356550
H	-8.281211	0.286632	-1.126660
H	-7.382453	-1.687162	1.945352
H	-7.700610	-1.794938	0.207462
H	-8.983217	-1.331696	1.318682
H	-4.192284	0.692793	-0.556277
H	-0.263097	-0.242478	-2.422363
H	0.121279	1.330578	-1.728569
H	-2.928246	-0.907951	2.602831
H	0.959743	-1.010468	0.831440
H	-0.548024	-1.495314	2.729970
H	3.371361	2.971335	-0.448818
H	5.826088	-0.411510	0.549030
H	5.022672	4.458937	0.579532
H	7.465543	1.084954	1.564207
H	7.082240	3.530183	1.594470
H	3.015103	-0.906911	-3.937082
H	4.203611	0.262088	-3.328169
H	4.750438	-1.180452	-4.184740

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	1.461208
O1	C15	1.324273
O2	C20	1.413737
O2	N7	1.354828
O3	C15	1.212390
N4	H40	1.011080
N4	C16	1.388879
N4	C15	1.363896
N5	C16	1.325745
N5	C17	1.328089
N6	C30	1.447231
N6	N9	1.322083
N6	C22	1.333894
N7	C18	1.276109
N8	N10	1.331355
N8	C22	1.311026
N9	N10	1.274472
C11	C12	1.521314
C11	C13	1.521825
C11	C14	1.521777
C12	H32	1.090590
C12	H33	1.090998
C12	H31	1.087799
C13	H35	1.090906
C13	H34	1.089427
C13	H36	1.090927
C14	H39	1.090511
C14	H38	1.091010
C14	H37	1.087978
C16	C21	1.396027
C17	C23	1.384688
C17	C20	1.503720
C18	C19	1.470544
C18	C22	1.473568
C19	C25	1.398114
C19	C26	1.394270
C20	H42	1.093242
C20	H41	1.091081
C21	C24	1.381014
C21	H43	1.076231
C23	H44	1.079961
C23	C24	1.388007
C24	H45	1.081970
C25	C27	1.383314
C25	H46	1.081328
C26	C28	1.387669
C26	H47	1.081488
C27	H48	1.081850
C27	C29	1.390167
C28	H49	1.081757
C28	C29	1.386081
C29	H50	1.081951
C30	H52	1.085150
C30	H51	1.086223
C30	H53	1.084255

Solvation input


CPCM Dielectric	-0.04604353Eh
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	-1384.99801149	Eh
Nuclear Repulsion	2717.11216786	Eh
Electronic Energy	-4102.11017936	Eh
One Electron Energy	-7283.93040416	Eh
Two Electron Energy	3181.82022481	Eh
Potential Energy	-2764.21620611	Eh
Kinetic Energy	1379.21819462	Eh
Virial Ratio	2.00419065
Dispersion correction	-0.024565907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.92223	36.26359	-0.65865
y	9.50073	-6.75483	2.74590
z	2.77297	-4.75916	-1.98618
μ [Debye]			8.77517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99801149	Eh
Final Single Point Energy	-1385.0225774
CPCM Dielectric	-0.04604353	Eh
Nuclear Repulsion	2717.11216786	Eh
Dispersion correction	-0.024565907	Eh

Report data

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