picarbutrazox_Z_CONF366_water

Title:	picarbutrazox_Z_CONF366_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400778
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_CONF366_water
O	-5.910229	0.088868	1.661795
O	1.773748	-0.223890	0.278347
O	-5.546425	-1.554092	0.147745
N	-3.846364	-0.493968	1.247967
N	-1.591234	-0.505294	1.144994
N	2.707317	0.212548	-2.469583
N	2.855714	0.482031	0.669054
N	4.218768	-1.210236	-1.942259
N	2.813931	-0.646367	-3.467999
N	3.717547	-1.486328	-3.143516
C	-7.367334	0.127145	1.568183
C	-7.733450	1.237341	2.543022
C	-7.814162	0.504756	0.163250
C	-7.970915	-1.191223	2.028879
C	-5.155034	-0.729458	0.945286
C	-2.707476	-1.084283	0.717657
C	-0.417059	-0.962629	0.731939
C	3.761265	0.533771	-0.229559
C	5.000387	1.277133	0.036506
C	0.780847	-0.254479	1.294173
C	-2.700007	-2.163908	-0.164289
C	3.577397	-0.146179	-1.523506
C	-0.297902	-2.034986	-0.139904
C	-1.468022	-2.629218	-0.586162
C	5.954242	1.445139	-0.966722
C	5.233407	1.846873	1.292732
C	7.118000	2.159980	-0.719023
C	6.392201	2.561459	1.532612
C	7.341888	2.719574	0.528581
C	1.725045	1.274961	-2.476438
H	-8.815411	1.361248	2.569344
H	-7.295276	2.190790	2.244033
H	-7.399105	1.006482	3.555485
H	-7.675403	-0.296148	-0.560007
H	-8.878126	0.742616	0.185048
H	-7.287092	1.391567	-0.191676
H	-9.051092	-1.072252	2.119690
H	-7.588087	-1.477413	3.009512
H	-7.790702	-2.007596	1.332429
H	-3.653275	0.251693	1.902914
H	0.506941	0.757461	1.597844
H	1.158883	-0.786421	2.173557
H	-3.606251	-2.631125	-0.510230
H	0.666505	-2.403901	-0.458786
H	-1.423162	-3.468359	-1.267733
H	5.801867	1.026879	-1.952735
H	4.505876	1.732327	2.084582
H	7.848578	2.277094	-1.508265
H	6.557343	2.996927	2.509258
H	8.249004	3.277035	0.720931
H	2.027012	2.045601	-1.773856
H	1.676959	1.706763	-3.471090
H	0.748599	0.886481	-2.197926

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	1.460611
O1	C15	1.324146
O2	N7	1.349677
O2	C20	1.420806
O3	C15	1.212139
N4	H40	1.011063
N4	C16	1.388080
N4	C15	1.363704
N5	C16	1.328097
N5	C17	1.326068
N6	C30	1.446937
N6	C22	1.334461
N6	N9	1.321339
N7	C18	1.276795
N8	C22	1.311079
N8	N10	1.330589
N9	N10	1.275675
C11	C13	1.521868
C11	C12	1.522132
C11	C14	1.521396
C12	H33	1.090946
C12	H31	1.089351
C12	H32	1.091080
C13	H35	1.090446
C13	H34	1.088027
C13	H36	1.090967
C14	H38	1.090918
C14	H37	1.090497
C14	H39	1.088110
C16	C21	1.394086
C17	C23	1.387176
C17	C20	1.500854
C18	C22	1.473241
C18	C19	1.469286
C19	C25	1.394465
C19	C26	1.398930
C20	H41	1.091450
C20	H42	1.095075
C21	C24	1.382851
C21	H43	1.076682
C23	C24	1.386160
C23	H44	1.080678
C24	H45	1.081993
C25	C27	1.388051
C25	H46	1.081842
C26	C28	1.382382
C26	H47	1.081410
C27	C29	1.385564
C27	H48	1.081833
C28	C29	1.391037
C28	H49	1.082008
C29	H50	1.081952
C30	H52	1.085402
C30	H51	1.085676
C30	H53	1.087167

Solvation input


CPCM Dielectric	-0.04584606Eh
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	-1384.99735868	Eh
Nuclear Repulsion	2716.05559662	Eh
Electronic Energy	-4101.05295530	Eh
One Electron Energy	-7281.31459544	Eh
Two Electron Energy	3180.26164013	Eh
Potential Energy	-2764.21213251	Eh
Kinetic Energy	1379.21477383	Eh
Virial Ratio	2.00419266
Dispersion correction	-0.024727355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.04102	36.57454	-1.46648
y	9.64630	-6.70965	2.93664
z	10.65763	-9.05351	1.60412
μ [Debye]			9.28632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99735868	Eh
Final Single Point Energy	-1385.02208603
CPCM Dielectric	-0.04584606	Eh
Nuclear Repulsion	2716.05559662	Eh
Dispersion correction	-0.024727355	Eh

Report data

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