picarbutrazox_Z_CONF95_water

Title:	picarbutrazox_Z_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400750
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_CONF95_water
O	-5.358502	-0.528376	0.321500
O	1.858602	-1.401525	1.056125
O	-4.624995	-0.240112	-1.799998
N	-3.271006	-1.002896	-0.124455
N	-1.130799	-1.712148	0.036998
N	1.927714	1.418201	2.037489
N	2.752159	-0.969611	0.139959
N	3.849918	0.857061	2.797452
N	2.022679	1.883618	3.270766
N	3.171237	1.547138	3.710602
C	-6.740926	-0.106412	0.106820
C	-7.434402	-1.009477	-0.902853
C	-7.368323	-0.293200	1.481028
C	-6.798746	1.360178	-0.293985
C	-4.451022	-0.556818	-0.642550
C	-2.067941	-1.240629	-0.776211
C	0.069453	-2.007452	-0.451757
C	3.356217	0.102682	0.475252
C	4.349206	0.669684	-0.452697
C	1.095410	-2.490906	0.532613
C	-1.839954	-1.024696	-2.136379
C	3.062713	0.776229	1.751609
C	0.387680	-1.851175	-1.791472
C	-0.590631	-1.343613	-2.633053
C	4.426945	0.196887	-1.767010
C	5.219431	1.681128	-0.048213
C	5.357804	0.719200	-2.646009
C	6.156134	2.197759	-0.933502
C	6.230140	1.720367	-2.232251
C	0.717119	1.573218	1.259290
H	-8.502493	-0.788796	-0.895124
H	-7.315005	-2.060968	-0.636708
H	-7.079398	-0.865151	-1.920889
H	-8.416459	0.001970	1.446643
H	-7.325316	-1.335118	1.801822
H	-6.873874	0.321602	2.234461
H	-7.839805	1.685602	-0.293067
H	-6.400303	1.546491	-1.289351
H	-6.259141	1.983689	0.420627
H	-3.256865	-1.229615	0.860817
H	0.614479	-2.939339	1.400199
H	1.762871	-3.226929	0.080940
H	-2.599562	-0.632311	-2.790277
H	1.366637	-2.116857	-2.164926
H	-0.384463	-1.197532	-3.684999
H	3.749478	-0.574148	-2.107903
H	5.186851	2.071241	0.959731
H	5.400005	0.346340	-3.660831
H	6.827826	2.978101	-0.601056
H	6.957883	2.127210	-2.922063
H	0.344917	2.586694	1.378808
H	0.937893	1.402999	0.209657
H	-0.037218	0.866142	1.595713

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	1.324281
O1	C11	1.461245
O2	N7	1.350686
O2	C20	1.429433
O3	C15	1.212541
N4	C16	1.388765
N4	H40	1.011119
N4	C15	1.363762
N5	C16	1.327356
N5	C17	1.329169
N6	C22	1.334945
N6	N9	1.321591
N6	C30	1.447468
N7	C18	1.275586
N8	C22	1.311493
N8	N10	1.330660
N9	N10	1.275092
C11	C14	1.521471
C11	C13	1.522158
C11	C12	1.521800
C12	H33	1.087775
C12	H31	1.090678
C12	H32	1.091202
C13	H36	1.090927
C13	H34	1.089448
C13	H35	1.091032
C14	H38	1.088220
C14	H37	1.090736
C14	H39	1.091151
C16	C21	1.395945
C17	C20	1.501766
C17	C23	1.385831
C18	C22	1.472718
C18	C19	1.472619
C19	C25	1.398928
C19	C26	1.394245
C20	H41	1.088619
C20	H42	1.091441
C21	H43	1.076361
C21	C24	1.381738
C23	H44	1.080931
C23	C24	1.386712
C24	H45	1.081867
C25	C27	1.382732
C25	H46	1.081510
C26	H47	1.081296
C26	C28	1.388545
C27	H48	1.081975
C27	C29	1.390863
C28	C29	1.385687
C28	H49	1.081954
C29	H50	1.082114
C30	H51	1.086256
C30	H52	1.086023
C30	H53	1.087272

Solvation input


CPCM Dielectric	-0.04572624Eh
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	-1384.99642970	Eh
Nuclear Repulsion	2795.61538074	Eh
Electronic Energy	-4180.61181045	Eh
One Electron Energy	-7440.16839708	Eh
Two Electron Energy	3259.55658664	Eh
Potential Energy	-2764.20482094	Eh
Kinetic Energy	1379.20839124	Eh
Virial Ratio	2.00419664
Dispersion correction	-0.026032234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.72644	34.69105	-2.03539
y	1.74870	-2.03678	-0.28808
z	-10.04868	7.53349	-2.51519
μ [Debye]			8.25673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9964297	Eh
Final Single Point Energy	-1385.02246194
CPCM Dielectric	-0.04572624	Eh
Nuclear Repulsion	2795.61538074	Eh
Dispersion correction	-0.026032234	Eh

Report data

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