picarbutrazox_E_CONF173_water

Title:	picarbutrazox_E_CONF173_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401235
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_CONF173_water
O	-4.556668	1.629499	-1.528917
O	2.457014	1.031274	1.262866
O	-3.221756	1.441570	-3.346799
N	-2.392484	1.796817	-1.249247
N	-0.336593	2.017533	-0.336479
N	0.002986	-2.282836	1.989796
N	1.619787	-0.009066	1.449865
N	1.758659	-3.514137	1.965318
N	-0.375315	-3.538521	2.166957
N	0.677249	-4.258129	2.152512
C	-5.835273	1.480676	-2.220158
C	-6.051413	2.619349	-3.206273
C	-5.938101	0.115004	-2.883908
C	-6.844030	1.582737	-1.085962
C	-3.390817	1.606157	-2.157655
C	-1.018886	1.804853	-1.456761
C	0.988887	2.025094	-0.372466
C	2.207650	-1.125408	1.632736
C	3.669976	-1.348233	1.604155
C	1.706159	2.199018	0.936332
C	-0.392613	1.601795	-2.685869
C	1.338698	-2.272278	1.862860
C	1.706944	1.834436	-1.543708
C	0.990644	1.623880	-2.709922
C	4.387642	-1.107595	0.435298
C	4.332983	-1.789987	2.745161
C	5.759099	-1.310086	0.410767
C	5.706674	-1.981565	2.718877
C	6.420888	-1.742538	1.552777
C	-0.983093	-1.222551	1.946951
H	-7.074958	2.572691	-3.578983
H	-5.388595	2.569808	-4.067457
H	-5.922071	3.588179	-2.721512
H	-5.722069	-0.684573	-2.173873
H	-6.959353	-0.027433	-3.238519
H	-5.277919	0.006521	-3.741590
H	-6.773062	2.543557	-0.574066
H	-6.702716	0.788622	-0.351247
H	-7.853814	1.491566	-1.484696
H	-2.663173	1.934857	-0.284904
H	2.448932	2.994514	0.877567
H	1.000535	2.437124	1.734361
H	-0.948098	1.429665	-3.591633
H	2.788519	1.851844	-1.541861
H	1.507183	1.472812	-3.648543
H	3.875157	-0.775896	-0.459123
H	3.778024	-1.978411	3.655428
H	6.311510	-1.127693	-0.501511
H	6.218024	-2.320615	3.610104
H	7.491751	-1.896317	1.532312
H	-0.742895	-0.453394	2.673904
H	-1.028433	-0.783023	0.954792
H	-1.945103	-1.661463	2.190141

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	1.324789
O1	C11	1.461093
O2	C20	1.426196
O2	N7	1.348416
O3	C15	1.212326
N4	H40	1.011081
N4	C16	1.389208
N4	C15	1.363167
N5	C17	1.325990
N5	C16	1.328830
N6	C22	1.341772
N6	C30	1.448583
N6	N9	1.323345
N7	C18	1.274851
N8	N10	1.325901
N8	C22	1.314944
N9	N10	1.275122
C11	C13	1.521906
C11	C12	1.521748
C11	C14	1.521318
C12	H32	1.087851
C12	H33	1.091034
C12	H31	1.090291
C13	H34	1.090937
C13	H36	1.087762
C13	H35	1.090410
C14	H39	1.089479
C14	H37	1.090985
C14	H38	1.091052
C16	C21	1.394330
C17	C23	1.386998
C17	C20	1.502558
C18	C19	1.479481
C18	C22	1.457170
C19	C26	1.391625
C19	C25	1.392544
C20	H41	1.089944
C20	H42	1.091536
C21	H43	1.076383
C21	C24	1.383642
C23	H44	1.081717
C23	C24	1.384729
C24	H45	1.081963
C25	H46	1.082892
C25	C27	1.386542
C26	C28	1.387235
C26	H47	1.082621
C27	H48	1.081978
C27	C29	1.388944
C28	H49	1.081998
C28	C29	1.388173
C29	H50	1.082042
C30	H51	1.085246
C30	H52	1.086103
C30	H53	1.085011

Solvation input


CPCM Dielectric	-0.04814025Eh
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	-1384.99622460	Eh
Nuclear Repulsion	2813.57766467	Eh
Electronic Energy	-4198.57388927	Eh
One Electron Energy	-7476.69447009	Eh
Two Electron Energy	3278.12058082	Eh
Potential Energy	-2764.22543444	Eh
Kinetic Energy	1379.22920985	Eh
Virial Ratio	2.00418133
Dispersion correction	-0.025708488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.02030	27.37533	-0.64497
y	13.23348	-10.11950	3.11399
z	-13.17164	12.98490	-0.18674
μ [Debye]			8.09704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9962246	Eh
Final Single Point Energy	-1385.02193308
CPCM Dielectric	-0.04814025	Eh
Nuclear Repulsion	2813.57766467	Eh
Dispersion correction	-0.025708488	Eh

Report data

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