picarbutrazox_E_CONF245_water

Title:	picarbutrazox_E_CONF245_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401208
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_CONF245_water
O	-2.638501	2.216460	0.223557
O	3.132273	-0.471236	-0.359425
O	-2.685127	2.531421	-2.021369
N	-0.848653	1.732366	-0.921749
N	1.143545	0.852635	-1.481906
N	1.107828	-4.127925	0.152185
N	2.522483	-1.676489	-0.250542
N	0.578612	-3.456104	2.118305
N	0.468238	-5.112586	0.761882
N	0.160406	-4.699675	1.929000
C	-3.989354	2.675315	0.529586
C	-4.131912	4.157075	0.215932
C	-5.031235	1.830235	-0.189637
C	-4.086871	2.447551	2.031349
C	-2.126705	2.196920	-0.998295
C	0.039781	1.427055	-1.944041
C	2.090685	0.475824	-2.322341
C	1.796447	-1.792637	0.792488
C	1.503159	-0.728450	1.777007
C	3.330740	-0.130842	-1.715911
C	-0.159214	1.680776	-3.298545
C	1.174771	-3.094708	1.003252
C	1.984665	0.658346	-3.693719
C	0.841200	1.279423	-4.169816
C	0.183916	-0.301339	1.916873
C	2.509141	-0.118293	2.517725
C	-0.123213	0.742188	2.776138
C	2.194788	0.913835	3.390921
C	0.883262	1.350374	3.515369
C	1.586333	-4.291440	-1.205575
H	-5.096608	4.507639	0.584025
H	-4.094105	4.369579	-0.850997
H	-3.356565	4.740397	0.714869
H	-4.850027	0.765629	-0.033877
H	-6.014322	2.059467	0.222532
H	-5.073732	2.023500	-1.259243
H	-3.329551	3.016862	2.572792
H	-3.971692	1.391874	2.283229
H	-5.064468	2.769568	2.389159
H	-0.509097	1.474391	-0.003748
H	3.665809	-0.995794	-2.294833
H	4.138953	0.603587	-1.721121
H	-1.046969	2.165233	-3.669129
H	2.769914	0.330825	-4.361858
H	0.719652	1.453378	-5.230879
H	-0.601950	-0.773384	1.340270
H	3.534098	-0.452581	2.424686
H	-1.147923	1.078133	2.868409
H	2.979335	1.381717	3.970354
H	0.644869	2.162933	4.188823
H	1.194351	-3.502031	-1.839949
H	2.671599	-4.274419	-1.231543
H	1.230366	-5.251842	-1.564071

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	1.459111
O1	C15	1.324854
O2	C20	1.412555
O2	N7	1.355114
O3	C15	1.212603
N4	H40	1.012213
N4	C16	1.388384
N4	C15	1.362016
N5	C17	1.321133
N5	C16	1.327336
N6	N9	1.323013
N6	C22	1.340274
N6	C30	1.448867
N7	C18	1.276139
N8	C22	1.315050
N8	N10	1.325595
N9	N10	1.275704
C11	C14	1.522064
C11	C12	1.521287
C11	C13	1.522156
C12	H32	1.088543
C12	H31	1.090425
C12	H33	1.091039
C13	H35	1.090363
C13	H36	1.087757
C13	H34	1.091093
C14	H37	1.091242
C14	H39	1.089687
C14	H38	1.091404
C16	C21	1.392356
C17	C20	1.507825
C17	C23	1.387527
C18	C19	1.479118
C18	C22	1.458181
C19	C26	1.390307
C19	C25	1.393696
C20	H42	1.092072
C20	H41	1.093418
C21	H43	1.077098
C21	C24	1.386011
C23	C24	1.385611
C23	H44	1.081802
C24	H45	1.082076
C25	C27	1.386223
C25	H46	1.082997
C26	C28	1.388012
C26	H47	1.082101
C27	H48	1.082314
C27	C29	1.389008
C28	H49	1.081744
C28	C29	1.387860
C29	H50	1.081954
C30	H52	1.085710
C30	H51	1.085931
C30	H53	1.085175

Solvation input


CPCM Dielectric	-0.04992455Eh
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	-1384.99359271	Eh
Nuclear Repulsion	2946.06823081	Eh
Electronic Energy	-4331.06182352	Eh
One Electron Energy	-7742.27297326	Eh
Two Electron Energy	3411.21114974	Eh
Potential Energy	-2764.21453516	Eh
Kinetic Energy	1379.22094245	Eh
Virial Ratio	2.00418544
Dispersion correction	-0.028392929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.48654	21.60359	1.11705
y	19.96246	-18.33714	1.62532
z	-0.93740	-0.94345	-1.88085
μ [Debye]			6.92707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99359271	Eh
Final Single Point Energy	-1385.02198564
CPCM Dielectric	-0.04992455	Eh
Nuclear Repulsion	2946.06823081	Eh
Dispersion correction	-0.028392929	Eh

Report data

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