picarbutrazox_Z_CONF289_water

Title:	picarbutrazox_Z_CONF289_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400793
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_CONF289_water
O	-4.211377	1.086301	1.814095
O	2.314472	-1.951215	0.305786
O	-4.778056	-0.488837	0.291265
N	-2.682317	-0.348133	1.192950
N	-0.780488	-1.564334	1.067537
N	3.062338	-1.112738	-2.474501
N	2.277218	-0.621765	0.551119
N	4.953404	-0.742561	-1.540142
N	4.002123	-1.604420	-3.263594
N	5.121798	-1.376531	-2.698274
C	-5.517715	1.732871	1.914910
C	-5.930250	2.334330	0.579518
C	-6.558998	0.764886	2.457817
C	-5.266355	2.841508	2.926387
C	-3.979216	0.042279	1.032492
C	-2.008421	-1.401732	0.589107
C	-0.014842	-2.533843	0.579439
C	2.953400	0.063592	-0.285780
C	2.994891	1.526742	-0.134488
C	1.379011	-2.649401	1.126832
C	-2.534853	-2.213386	-0.417437
C	3.659288	-0.583555	-1.404577
C	-0.447422	-3.397038	-0.414492
C	-1.729476	-3.221599	-0.912246
C	3.956013	2.289416	-0.796629
C	2.060723	2.173213	0.681039
C	3.993068	3.667345	-0.634216
C	2.099876	3.547140	0.835780
C	3.068791	4.300268	0.181888
C	1.655485	-1.255899	-2.780661
H	-5.145948	2.978724	0.179455
H	-6.816570	2.951327	0.731190
H	-6.179291	1.583790	-0.167621
H	-6.820104	-0.020679	1.752028
H	-6.219264	0.302724	3.385790
H	-7.471255	1.318772	2.681653
H	-6.184769	3.404618	3.088321
H	-4.504995	3.539185	2.574410
H	-4.948264	2.438794	3.889089
H	-2.128120	0.162513	1.867169
H	1.432604	-2.282433	2.152675
H	1.713208	-3.685972	1.107379
H	-3.529917	-2.074280	-0.804026
H	0.197480	-4.183365	-0.782565
H	-2.109143	-3.872921	-1.688169
H	4.692446	1.819612	-1.433966
H	1.292833	1.600841	1.183783
H	4.749975	4.243718	-1.149263
H	1.366995	4.034613	1.464867
H	3.096895	5.374875	0.304918
H	1.314310	-2.255370	-2.523247
H	1.087700	-0.520395	-2.218803
H	1.504017	-1.080563	-3.841176

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	1.461073
O1	C15	1.324683
O2	N7	1.352410
O2	C20	1.427119
O3	C15	1.212290
N4	H40	1.011170
N4	C15	1.363860
N4	C16	1.388824
N5	C17	1.328308
N5	C16	1.327838
N6	N9	1.321974
N6	C30	1.446881
N6	C22	1.334587
N7	C18	1.275671
N8	C22	1.310876
N8	N10	1.330994
N9	N10	1.274830
C11	C13	1.521845
C11	C12	1.521581
C11	C14	1.521625
C12	H32	1.090529
C12	H33	1.087910
C12	H31	1.091065
C13	H35	1.090938
C13	H36	1.090461
C13	H34	1.087854
C14	H38	1.091013
C14	H39	1.090943
C14	H37	1.089403
C16	C21	1.396082
C17	C23	1.385688
C17	C20	1.501938
C18	C19	1.471536
C18	C22	1.472679
C19	C25	1.394223
C19	C26	1.398456
C20	H41	1.090822
C20	H42	1.089287
C21	H43	1.076547
C21	C24	1.382014
C23	H44	1.081520
C23	C24	1.386434
C24	H45	1.081861
C25	C27	1.387962
C25	H46	1.081318
C26	C28	1.383168
C26	H47	1.081673
C27	C29	1.385967
C27	H48	1.081844
C28	C29	1.390530
C28	H49	1.081894
C29	H50	1.081992
C30	H52	1.085832
C30	H53	1.085531
C30	H51	1.087016

Solvation input


CPCM Dielectric	-0.04836179Eh
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	-1384.99660373	Eh
Nuclear Repulsion	2827.99374960	Eh
Electronic Energy	-4212.99035332	Eh
One Electron Energy	-7505.01946597	Eh
Two Electron Energy	3292.02911265	Eh
Potential Energy	-2764.21558851	Eh
Kinetic Energy	1379.21898478	Eh
Virial Ratio	2.00418905
Dispersion correction	-0.026077491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.31294	34.02486	-3.28808
y	15.40751	-14.37229	1.03522
z	10.40883	-9.64085	0.76798
μ [Debye]			8.97687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99660373	Eh
Final Single Point Energy	-1385.02268122
CPCM Dielectric	-0.04836179	Eh
Nuclear Repulsion	2827.9937496	Eh
Dispersion correction	-0.026077491	Eh

Report data

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