picarbutrazox_E_CONF330_water

Title:	picarbutrazox_E_CONF330_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401185
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_CONF330_water
O	-4.669257	0.712409	-0.948699
O	1.689069	-1.988820	-0.441337
O	-3.565045	2.244182	-2.196009
N	-2.592451	0.298422	-1.494888
N	-0.580198	-0.697528	-1.764491
N	3.925556	1.326028	0.753654
N	2.395827	-0.895054	-0.096742
N	3.661632	0.718790	2.793164
N	4.524902	2.217369	1.527201
N	4.362720	1.842476	2.735149
C	-5.954493	1.405695	-0.890932
C	-6.818086	0.446187	-0.085274
C	-5.820667	2.728247	-0.151195
C	-6.541328	1.579663	-2.284522
C	-3.619782	1.189355	-1.601145
C	-1.329434	0.353101	-2.069738
C	0.649581	-0.784212	-2.261492
C	2.616205	-0.782205	1.154277
C	2.146642	-1.710457	2.205520
C	1.454483	-1.981713	-1.847907
C	-0.875983	1.383895	-2.897080
C	3.387253	0.389746	1.550524
C	1.189656	0.178597	-3.094990
C	0.401591	1.276923	-3.409545
C	3.065880	-2.359672	3.024652
C	0.784186	-1.948242	2.372512
C	2.626305	-3.244170	3.998357
C	0.348869	-2.825162	3.354424
C	1.268216	-3.476265	4.166274
C	3.929715	1.489297	-0.686708
H	-7.817516	0.863743	0.031565
H	-6.407750	0.278886	0.911656
H	-6.916722	-0.518673	-0.585065
H	-5.350327	2.586747	0.823000
H	-5.253941	3.471988	-0.707332
H	-6.816452	3.138059	0.021242
H	-6.547575	0.634185	-2.829057
H	-6.015128	2.321719	-2.880890
H	-7.576067	1.910818	-2.190847
H	-2.762471	-0.539905	-0.955611
H	0.910104	-2.905890	-2.041734
H	2.401557	-2.018560	-2.390676
H	-1.488730	2.235876	-3.136533
H	2.197919	0.078639	-3.472829
H	0.783826	2.058550	-4.052501
H	4.125766	-2.182209	2.897521
H	0.061514	-1.443044	1.744489
H	3.346523	-3.748338	4.628822
H	-0.710687	-3.001259	3.484100
H	0.926267	-4.162028	4.930255
H	4.537085	2.359453	-0.913092
H	4.358417	0.615200	-1.166206
H	2.920237	1.646742	-1.055125

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	C15	1.324598
O1	C11	1.461442
O2	C20	1.426016
O2	N7	1.347062
O3	C15	1.212237
N4	C15	1.363987
N4	C16	1.388760
N4	H40	1.011197
N5	C17	1.329241
N5	C16	1.326029
N6	C30	1.449592
N6	N9	1.323661
N6	C22	1.342161
N7	C18	1.275284
N8	C22	1.314423
N8	N10	1.325730
N9	N10	1.275142
C11	C13	1.521271
C11	C14	1.522082
C11	C12	1.521688
C12	H33	1.091089
C12	H31	1.089433
C12	H32	1.090979
C13	H35	1.087942
C13	H34	1.091008
C13	H36	1.090536
C14	H39	1.090469
C14	H38	1.087745
C14	H37	1.091094
C16	C21	1.397372
C17	C20	1.500976
C17	C23	1.383257
C18	C22	1.457737
C18	C19	1.478936
C19	C26	1.393095
C19	C25	1.391925
C20	H41	1.089964
C20	H42	1.092202
C21	H43	1.076415
C21	C24	1.380673
C23	H44	1.081364
C23	C24	1.387916
C24	H45	1.081867
C25	H46	1.082134
C25	C27	1.386962
C26	H47	1.082540
C26	C28	1.386593
C27	C29	1.387973
C27	H48	1.081844
C28	H49	1.081890
C28	C29	1.388609
C29	H50	1.082066
C30	H53	1.086078
C30	H51	1.085044
C30	H52	1.085242

Solvation input


CPCM Dielectric	-0.04972003Eh
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	-1384.99733277	Eh
Nuclear Repulsion	2815.55978522	Eh
Electronic Energy	-4200.55711799	Eh
One Electron Energy	-7480.95535375	Eh
Two Electron Energy	3280.39823575	Eh
Potential Energy	-2764.22902323	Eh
Kinetic Energy	1379.23169046	Eh
Virial Ratio	2.00418033
Dispersion correction	-0.025495445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.41980	32.91848	-1.50133
y	3.16574	-4.75110	-1.58535
z	-8.51946	5.96277	-2.55669
μ [Debye]			8.54589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99733277	Eh
Final Single Point Energy	-1385.02282822
CPCM Dielectric	-0.04972003	Eh
Nuclear Repulsion	2815.55978522	Eh
Dispersion correction	-0.025495445	Eh

Report data

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