picarbutrazox_Z_CONF383_water

Title:	picarbutrazox_Z_CONF383_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400775
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_CONF383_water
O	-5.618625	-0.066615	1.744673
O	1.931957	-1.780866	-0.026318
O	-5.227007	0.619438	-0.376338
N	-3.688062	-0.552306	0.840222
N	-1.562948	-1.253861	0.514280
N	5.108754	-1.179233	-1.401003
N	2.261025	-0.536118	0.397920
N	3.345603	-0.875005	-2.577067
N	5.342331	-1.669590	-2.605721
N	4.285339	-1.482436	-3.295375
C	-6.975780	0.460507	1.871046
C	-7.363461	0.053927	3.284827
C	-6.981265	1.976958	1.748276
C	-7.910175	-0.201502	0.869236
C	-4.891387	0.058598	0.644967
C	-2.611900	-0.649416	-0.032488
C	-0.459067	-1.418851	-0.202294
C	3.240964	-0.022407	-0.235748
C	3.758906	1.281518	0.205080
C	0.663158	-2.146941	0.485633
C	-2.602038	-0.171442	-1.342124
C	3.869475	-0.686141	-1.389647
C	-0.345503	-0.982107	-1.513451
C	-1.443314	-0.350804	-2.074680
C	4.399112	2.125540	-0.701913
C	3.610722	1.691887	1.531682
C	4.874589	3.362033	-0.290941
C	4.087487	2.926868	1.936416
C	4.720648	3.765992	1.027256
C	6.109041	-1.177063	-0.354650
H	-7.346785	-1.029934	3.407954
H	-8.374692	0.397866	3.499448
H	-6.696392	0.496879	4.025850
H	-6.760599	2.324029	0.740662
H	-7.972999	2.347592	2.011334
H	-6.267446	2.429808	2.438461
H	-8.936186	0.085248	1.103659
H	-7.850008	-1.289106	0.934694
H	-7.715915	0.097423	-0.158977
H	-3.523149	-0.970482	1.745987
H	0.618192	-1.986061	1.565255
H	0.581811	-3.220524	0.303378
H	-3.453119	0.319314	-1.781557
H	0.561757	-1.123611	-2.083306
H	-1.400379	0.006527	-3.094986
H	4.518378	1.832941	-1.737830
H	3.137928	1.037369	2.251441
H	5.365035	4.009827	-1.004969
H	3.973865	3.231719	2.968253
H	5.097894	4.727925	1.348125
H	6.535110	-0.182565	-0.245681
H	5.656619	-1.488112	0.582856
H	6.890193	-1.879503	-0.625510

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	1.324351
O1	C11	1.461403
O2	N7	1.355604
O2	C20	1.416318
O3	C15	1.212537
N4	H40	1.011176
N4	C16	1.388948
N4	C15	1.363569
N5	C16	1.328386
N5	C17	1.326368
N6	C30	1.447561
N6	N9	1.321497
N6	C22	1.333822
N7	C18	1.275035
N8	C22	1.311517
N8	N10	1.329678
N9	N10	1.275885
C11	C12	1.521309
C11	C13	1.521422
C11	C14	1.521504
C12	H32	1.089470
C12	H33	1.091010
C12	H31	1.090960
C13	H35	1.090920
C13	H36	1.091314
C13	H34	1.088319
C14	H38	1.091232
C14	H39	1.088262
C14	H37	1.090815
C16	C21	1.394167
C17	C23	1.386642
C17	C20	1.504243
C18	C19	1.470651
C18	C22	1.472091
C19	C25	1.394587
C19	C26	1.396508
C20	H41	1.092469
C20	H42	1.091977
C21	C24	1.382552
C21	H43	1.076235
C23	H44	1.080684
C23	C24	1.385175
C24	H45	1.081921
C25	H46	1.083034
C25	C27	1.387044
C26	H47	1.081657
C26	C28	1.384302
C27	C29	1.387272
C27	H48	1.081670
C28	C29	1.389818
C28	H49	1.081911
C29	H50	1.081936
C30	H51	1.087398
C30	H52	1.086441
C30	H53	1.084890

Solvation input


CPCM Dielectric	-0.04735063Eh
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	-1384.99761186	Eh
Nuclear Repulsion	2743.97633493	Eh
Electronic Energy	-4128.97394678	Eh
One Electron Energy	-7338.19281603	Eh
Two Electron Energy	3209.21886925	Eh
Potential Energy	-2764.21378497	Eh
Kinetic Energy	1379.21617312	Eh
Virial Ratio	2.00419183
Dispersion correction	-0.025061362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.77745	32.66324	0.88580
y	9.28739	-8.53275	0.75464
z	17.48717	-14.22749	3.25969
μ [Debye]			8.79759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99761186	Eh
Final Single Point Energy	-1385.02267322
CPCM Dielectric	-0.04735063	Eh
Nuclear Repulsion	2743.97633493	Eh
Dispersion correction	-0.025061362	Eh

Report data

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