picarbutrazox_Z_CONF351_water

Title:	picarbutrazox_Z_CONF351_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400783
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_CONF351_water
O	-5.942699	0.099279	1.728378
O	1.774166	-0.240309	0.263659
O	-5.605622	-1.488059	0.151812
N	-3.885009	-0.453626	1.245504
N	-1.632326	-0.460502	1.104045
N	2.853362	0.012892	-2.476670
N	2.826558	0.512411	0.648190
N	4.322735	-1.363047	-1.744894
N	3.014624	-0.925656	-3.393098
N	3.891718	-1.737198	-2.947088
C	-7.400902	0.144208	1.655844
C	-7.751987	1.209476	2.685335
C	-7.861631	0.588061	0.274878
C	-8.004560	-1.191672	2.063213
C	-5.199070	-0.687802	0.966639
C	-2.755871	-1.012813	0.663150
C	-0.464925	-0.889253	0.641533
C	3.771838	0.513654	-0.210076
C	4.982699	1.303037	0.050063
C	0.734000	-0.204666	1.229081
C	-2.764884	-2.037458	-0.282942
C	3.662210	-0.268736	-1.453380
C	-0.361293	-1.906328	-0.295343
C	-1.540731	-2.474551	-0.753348
C	5.978586	1.409037	-0.919633
C	5.146083	1.978082	1.263590
C	7.118216	2.163665	-0.678196
C	6.280902	2.732618	1.496595
C	7.274186	2.827343	0.527649
C	1.871106	1.064754	-2.626089
H	-8.833250	1.335907	2.727850
H	-7.312775	2.173955	2.426372
H	-7.408937	0.930353	3.682566
H	-7.731023	-0.177945	-0.486979
H	-8.925168	0.825909	0.318293
H	-7.336394	1.490268	-0.042917
H	-9.081082	-1.068386	2.187808
H	-7.600519	-1.530892	3.018472
H	-7.850041	-1.973216	1.322099
H	-3.681849	0.264628	1.927645
H	0.481748	0.825801	1.486142
H	1.050684	-0.715431	2.144686
H	-3.677086	-2.483283	-0.641192
H	0.595017	-2.254780	-0.657936
H	-1.508775	-3.270724	-1.485446
H	5.878700	0.909549	-1.873745
H	4.385216	1.913380	2.029002
H	7.881711	2.233259	-1.441184
H	6.393062	3.248478	2.440705
H	8.161851	3.416884	0.714954
H	0.882399	0.694937	-2.364834
H	2.133825	1.895932	-1.978795
H	1.873369	1.408201	-3.655806

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	1.460697
O1	C15	1.323906
O2	N7	1.349808
O2	C20	1.419597
O3	C15	1.212287
N4	H40	1.011177
N4	C15	1.363584
N4	C16	1.388085
N5	C17	1.326865
N5	C16	1.327324
N6	C30	1.446916
N6	C22	1.334418
N6	N9	1.321635
N7	C18	1.276784
N8	C22	1.311026
N8	N10	1.330802
N9	N10	1.275468
C11	C13	1.521954
C11	C12	1.522468
C11	C14	1.521489
C12	H33	1.090900
C12	H31	1.089459
C12	H32	1.090958
C13	H35	1.090673
C13	H34	1.088232
C13	H36	1.091258
C14	H38	1.091256
C14	H37	1.090698
C14	H39	1.088089
C16	C21	1.394657
C17	C23	1.386693
C17	C20	1.500431
C18	C22	1.473077
C18	C19	1.468667
C19	C25	1.394036
C19	C26	1.398223
C20	H41	1.091592
C20	H42	1.095218
C21	C24	1.382347
C21	H43	1.076669
C23	C24	1.386982
C23	H44	1.080473
C24	H45	1.082072
C25	C27	1.387988
C25	H46	1.081571
C26	C28	1.382545
C26	H47	1.081185
C27	C29	1.385228
C27	H48	1.081628
C28	C29	1.390842
C28	H49	1.081682
C29	H50	1.081938
C30	H53	1.085485
C30	H52	1.085757
C30	H51	1.087456

Solvation input


CPCM Dielectric	-0.04592098Eh
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	-1384.99753338	Eh
Nuclear Repulsion	2713.43547720	Eh
Electronic Energy	-4098.43301058	Eh
One Electron Energy	-7276.00460222	Eh
Two Electron Energy	3177.57159164	Eh
Potential Energy	-2764.21239879	Eh
Kinetic Energy	1379.21486541	Eh
Virial Ratio	2.00419272
Dispersion correction	-0.024823705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.45667	36.93827	-1.51840
y	10.18970	-7.11782	3.07188
z	10.21757	-8.92735	1.29023
μ [Debye]			9.30681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99753338	Eh
Final Single Point Energy	-1385.02235708
CPCM Dielectric	-0.04592098	Eh
Nuclear Repulsion	2713.4354772	Eh
Dispersion correction	-0.024823705	Eh

Report data

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