picarbutrazox_Z_CONF61_water

Title:	picarbutrazox_Z_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400768
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_CONF61_water
O	-4.784927	-0.035586	0.206555
O	1.800143	-1.722313	-1.149084
O	-4.084604	-0.367344	2.332883
N	-2.828747	-0.959823	0.517851
N	-0.819988	-1.935944	0.182462
N	1.418012	1.015046	-2.423774
N	2.612736	-1.046094	-0.304711
N	3.336536	0.489103	-3.218054
N	1.406660	1.294202	-3.715836
N	2.552796	0.978294	-4.176568
C	-6.095476	0.529749	0.518561
C	-6.952376	-0.471693	1.279960
C	-5.949274	1.848070	1.263506
C	-6.691918	0.774218	-0.860181
C	-3.929841	-0.440835	1.132723
C	-1.702520	-1.538347	1.087865
C	0.312201	-2.507213	0.580227
C	3.026526	0.062370	-0.780610
C	3.904094	0.909796	0.041322
C	1.278632	-2.882443	-0.505055
C	-1.495975	-1.706930	2.459677
C	2.616125	0.510365	-2.123000
C	0.611199	-2.721294	1.913743
C	-0.319677	-2.310602	2.858272
C	4.064573	0.644253	1.405069
C	4.582275	1.990999	-0.519881
C	4.891628	1.436716	2.179737
C	5.414027	2.780874	0.261765
C	5.572865	2.507345	1.610959
C	0.246802	1.192170	-1.592746
H	-6.960800	-1.441753	0.780705
H	-7.979859	-0.107669	1.304841
H	-6.632570	-0.612858	2.310028
H	-5.592630	1.722213	2.283833
H	-5.272895	2.523826	0.738141
H	-6.924107	2.333728	1.315510
H	-7.685719	1.208477	-0.757458
H	-6.791672	-0.155313	-1.422727
H	-6.083388	1.467494	-1.442659
H	-2.813874	-0.943352	-0.493333
H	2.092113	-3.496630	-0.114249
H	0.777406	-3.437014	-1.297892
H	-2.217196	-1.385107	3.191230
H	1.542861	-3.186997	2.203551
H	-0.128091	-2.455941	3.913097
H	3.532761	-0.177887	1.864166
H	4.479853	2.224666	-1.570900
H	5.001807	1.221875	3.234437
H	5.937774	3.612384	-0.190437
H	6.218521	3.126123	2.219940
H	-0.223392	2.139178	-1.838034
H	-0.456686	0.380255	-1.756825
H	0.546736	1.209758	-0.549738

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	1.460989
O1	C15	1.324079
O2	N7	1.352976
O2	C20	1.425710
O3	C15	1.212327
N4	H40	1.011427
N4	C15	1.363754
N4	C16	1.388522
N5	C16	1.325406
N5	C17	1.329066
N6	C30	1.446967
N6	N9	1.321923
N6	C22	1.334407
N7	C18	1.275302
N8	C22	1.310949
N8	N10	1.331280
N9	N10	1.275029
C11	C13	1.521279
C11	C14	1.521985
C11	C12	1.522134
C12	H33	1.087770
C12	H31	1.091028
C12	H32	1.090346
C13	H35	1.090937
C13	H34	1.088165
C13	H36	1.090352
C14	H38	1.091071
C14	H37	1.089391
C14	H39	1.090972
C16	C21	1.397480
C17	C23	1.383292
C17	C20	1.500874
C18	C19	1.470996
C18	C22	1.473479
C19	C26	1.394230
C19	C25	1.398597
C20	H42	1.089664
C20	H41	1.091653
C21	C24	1.380933
C21	H43	1.076522
C23	H44	1.081139
C23	C24	1.388284
C24	H45	1.081889
C25	H46	1.081438
C25	C27	1.382797
C26	H47	1.081541
C26	C28	1.388051
C27	H48	1.081983
C27	C29	1.390625
C28	H49	1.081761
C28	C29	1.385775
C29	H50	1.081950
C30	H53	1.085419
C30	H51	1.085391
C30	H52	1.086749

Solvation input


CPCM Dielectric	-0.04734597Eh
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	-1384.99736508	Eh
Nuclear Repulsion	2830.89483088	Eh
Electronic Energy	-4215.89219596	Eh
One Electron Energy	-7510.92937766	Eh
Two Electron Energy	3295.03718169	Eh
Potential Energy	-2764.21895410	Eh
Kinetic Energy	1379.22158902	Eh
Virial Ratio	2.00418771
Dispersion correction	-0.026121640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.44836	31.59917	-1.84919
y	6.60792	-6.47144	0.13648
z	13.06938	-10.45719	2.61219
μ [Debye]			8.14236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99736508	Eh
Final Single Point Energy	-1385.02348672
CPCM Dielectric	-0.04734597	Eh
Nuclear Repulsion	2830.89483088	Eh
Dispersion correction	-0.026121640	Eh

Report data

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