picarbutrazox_E_CONF251_water

Title:	picarbutrazox_E_CONF251_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401205
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_CONF251_water
O	-2.522959	2.213496	0.261050
O	3.168174	-0.552360	-0.356003
O	-2.651515	2.383964	-1.995259
N	-0.732037	1.789617	-0.906042
N	1.229792	0.847726	-1.473686
N	0.793673	-4.004624	0.048556
N	2.465260	-1.707091	-0.265083
N	0.416210	-3.400270	2.070663
N	0.090289	-4.958746	0.635012
N	-0.128038	-4.585931	1.835537
C	-3.894796	2.592930	0.580240
C	-4.153429	4.037671	0.180969
C	-4.889904	1.631769	-0.053877
C	-3.935103	2.453258	2.095461
C	-2.043104	2.153820	-0.972124
C	0.132512	1.434590	-1.933539
C	2.153729	0.424187	-2.318137
C	1.729062	-1.783531	0.774387
C	1.523996	-0.721762	1.782948
C	3.379535	-0.209412	-1.710509
C	-0.080014	1.662948	-3.290321
C	0.996454	-3.032784	0.949270
C	2.030568	0.575204	-3.691603
C	0.896982	1.216209	-4.166096
C	2.579405	-0.199398	2.522714
C	0.240950	-0.202191	1.946242
C	2.351110	0.839092	3.414818
C	0.020425	0.847590	2.824409
C	1.076680	1.369425	3.560471
C	1.196697	-4.132480	-1.337189
H	-4.173546	4.181161	-0.897819
H	-3.401427	4.703453	0.607247
H	-5.124313	4.345537	0.570372
H	-4.976524	1.756434	-1.131073
H	-4.624737	0.594894	0.158118
H	-5.875719	1.812460	0.375676
H	-4.922895	2.728425	2.463592
H	-3.205593	3.106624	2.576426
H	-3.738385	1.425864	2.406514
H	-0.366946	1.575845	0.013496
H	3.698342	-1.078547	-2.292603
H	4.203429	0.507058	-1.706585
H	-0.958041	2.166413	-3.659618
H	2.795115	0.208906	-4.363542
H	0.765862	1.371055	-5.228937
H	3.576288	-0.605955	2.414152
H	-0.584982	-0.606903	1.374029
H	3.174178	1.238562	3.992320
H	-0.976101	1.255548	2.933670
H	0.906071	2.187276	4.248037
H	2.272416	-4.259649	-1.411202
H	0.699421	-5.007027	-1.743408
H	0.894667	-3.252866	-1.897363

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	1.324591
O1	C11	1.458694
O2	C20	1.413143
O2	N7	1.354902
O3	C15	1.212409
N4	H40	1.012196
N4	C16	1.388971
N4	C15	1.362317
N5	C17	1.321417
N5	C16	1.326611
N6	C22	1.340477
N6	C30	1.448815
N6	N9	1.322508
N7	C18	1.276060
N8	C22	1.315010
N8	N10	1.325625
N9	N10	1.275899
C11	C14	1.522179
C11	C12	1.521047
C11	C13	1.521898
C12	H33	1.090427
C12	H31	1.088475
C12	H32	1.091094
C13	H36	1.090411
C13	H35	1.091039
C13	H34	1.087840
C14	H37	1.089482
C14	H38	1.091054
C14	H39	1.091325
C16	C21	1.392182
C17	C20	1.507733
C17	C23	1.387222
C18	C19	1.478716
C18	C22	1.458743
C19	C26	1.393853
C19	C25	1.390685
C20	H42	1.091854
C20	H41	1.093557
C21	H43	1.077399
C21	C24	1.386030
C23	C24	1.386019
C23	H44	1.081762
C24	H45	1.082035
C25	C27	1.387959
C25	H46	1.082058
C26	C28	1.386308
C26	H47	1.083228
C27	H48	1.081908
C27	C29	1.388034
C28	H49	1.082327
C28	C29	1.389163
C29	H50	1.082005
C30	H51	1.085735
C30	H53	1.085697
C30	H52	1.084956

Solvation input


CPCM Dielectric	-0.04990369Eh
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	-1384.99355280	Eh
Nuclear Repulsion	2961.00416575	Eh
Electronic Energy	-4345.99771855	Eh
One Electron Energy	-7772.05790723	Eh
Two Electron Energy	3426.06018868	Eh
Potential Energy	-2764.21748987	Eh
Kinetic Energy	1379.22393707	Eh
Virial Ratio	2.00418323
Dispersion correction	-0.028759575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.85342	21.03282	1.17940
y	19.46675	-17.76728	1.69947
z	-0.60409	-1.27136	-1.87545
μ [Debye]			7.09726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9935528	Eh
Final Single Point Energy	-1385.02231238
CPCM Dielectric	-0.04990369	Eh
Nuclear Repulsion	2961.00416575	Eh
Dispersion correction	-0.028759575	Eh

Report data

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