picarbutrazox_Z_CONF124_water

Title:	picarbutrazox_Z_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400838
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_CONF124_water
O	-3.937232	0.577212	0.561074
O	1.977238	-2.004203	-1.050812
O	-3.790722	-0.677318	2.437412
N	-2.306311	-0.876186	0.712669
N	-0.408697	-2.056114	0.352638
N	1.295744	0.392805	-2.884347
N	2.450184	-1.031554	-0.235506
N	3.389417	0.115051	-3.240481
N	1.490721	0.452762	-4.190214
N	2.738833	0.286282	-4.389683
C	-5.123970	1.341278	0.941821
C	-4.844659	2.191728	2.172308
C	-5.350484	2.239866	-0.265044
C	-6.325068	0.426059	1.131975
C	-3.393899	-0.344723	1.341337
C	-1.417925	-1.834490	1.185462
C	0.537001	-2.922570	0.688930
C	2.688676	0.060670	-0.848096
C	3.161737	1.223331	-0.082230
C	1.645426	-3.157832	-0.301079
C	-1.548343	-2.512515	2.398599
C	2.476851	0.182056	-2.302044
C	0.514681	-3.627827	1.880522
C	-0.559158	-3.418376	2.732004
C	3.693946	2.335213	-0.733169
C	3.075395	1.231685	1.313443
C	4.142220	3.427764	-0.003959
C	3.519605	2.324713	2.034615
C	4.057892	3.426877	1.379529
C	-0.015041	0.523371	-2.282564
H	-5.683161	2.871028	2.328793
H	-3.949933	2.800509	2.033415
H	-4.728089	1.604311	3.080530
H	-4.495345	2.893325	-0.443878
H	-5.536391	1.657346	-1.168597
H	-6.221349	2.871059	-0.091179
H	-6.470792	-0.216029	0.261969
H	-7.219761	1.039973	1.239763
H	-6.251934	-0.199733	2.018476
H	-2.061549	-0.491477	-0.190435
H	2.527395	-3.558064	0.205185
H	1.331434	-3.890772	-1.046806
H	-2.378084	-2.344364	3.062801
H	1.310717	-4.314987	2.132921
H	-0.625076	-3.954326	3.669541
H	3.774739	2.359424	-1.811644
H	2.648600	0.386437	1.835807
H	4.558672	4.280249	-0.523628
H	3.439946	2.320319	3.113549
H	4.404198	4.280662	1.946750
H	-0.071753	1.439324	-1.699894
H	-0.753836	0.553808	-3.076519
H	-0.209965	-0.333879	-1.643621

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	1.461887
O1	C15	1.324381
O2	C20	1.415295
O2	N7	1.354418
O3	C15	1.212216
N4	C15	1.364010
N4	C16	1.389644
N4	H40	1.011685
N5	C16	1.327123
N5	C17	1.325965
N6	C30	1.448222
N6	N9	1.321703
N6	C22	1.333606
N7	C18	1.274793
N8	N10	1.331632
N8	C22	1.310698
N9	N10	1.274867
C11	C14	1.521979
C11	C12	1.521637
C11	C13	1.521608
C12	H32	1.091073
C12	H33	1.087895
C12	H31	1.090423
C13	H34	1.090987
C13	H36	1.089513
C13	H35	1.091008
C14	H38	1.090406
C14	H37	1.091065
C14	H39	1.087588
C16	C21	1.395861
C17	C20	1.504683
C17	C23	1.384838
C18	C22	1.474303
C18	C19	1.470414
C19	C25	1.394005
C19	C26	1.398366
C20	H41	1.092867
C20	H42	1.091742
C21	C24	1.382111
C21	H43	1.076062
C23	H44	1.081465
C23	C24	1.386370
C24	H45	1.081926
C25	C27	1.387935
C25	H46	1.081768
C26	C28	1.382795
C26	H47	1.081417
C27	C29	1.386056
C27	H48	1.081767
C28	C29	1.390560
C28	H49	1.081880
C29	H50	1.081950
C30	H51	1.087056
C30	H52	1.084947
C30	H53	1.086794

Solvation input


CPCM Dielectric	-0.04877450Eh
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	-1384.99682098	Eh
Nuclear Repulsion	2872.35989879	Eh
Electronic Energy	-4257.35671976	Eh
One Electron Energy	-7593.82562088	Eh
Two Electron Energy	3336.46890111	Eh
Potential Energy	-2764.21578294	Eh
Kinetic Energy	1379.21896196	Eh
Virial Ratio	2.00418923
Dispersion correction	-0.026256128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.07413	28.89866	-2.17546
y	12.43425	-11.82673	0.60752
z	14.19660	-11.92162	2.27498
μ [Debye]			8.14854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99682098	Eh
Final Single Point Energy	-1385.02307711
CPCM Dielectric	-0.0487745	Eh
Nuclear Repulsion	2872.35989879	Eh
Dispersion correction	-0.026256128	Eh

Report data

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