picarbutrazox_E_CONF369_water

Title:	picarbutrazox_E_CONF369_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401166
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_CONF369_water
O	-4.008374	0.754890	-1.170434
O	2.205103	-1.615979	-0.928561
O	-3.056368	2.621351	-2.026663
N	-1.899875	0.671976	-1.737978
N	0.221483	-0.021803	-2.062776
N	3.477301	0.960403	2.107241
N	2.602347	-0.730865	0.008117
N	2.297140	-0.171650	3.493892
N	3.588513	1.527667	3.297135
N	2.884550	0.843389	4.111325
C	-5.344204	1.300236	-0.943484
C	-5.976184	1.758460	-2.249568
C	-6.107180	0.103146	-0.394927
C	-5.299213	2.407824	0.098510
C	-3.008645	1.462674	-1.673219
C	-0.624612	0.990274	-2.185675
C	1.489791	0.137471	-2.421281
C	2.231404	-1.023041	1.192457
C	1.378934	-2.168462	1.581453
C	2.386117	-1.051609	-2.219601
C	-0.241590	2.226239	-2.712346
C	2.668070	-0.102329	2.234470
C	1.974807	1.324199	-2.940538
C	1.078874	2.374056	-3.091642
C	0.086899	-2.278356	1.071979
C	1.856617	-3.131949	2.464281
C	-0.720481	-3.339009	1.452426
C	1.049143	-4.197806	2.833238
C	-0.241151	-4.300586	2.332012
C	4.168564	1.519419	0.962233
H	-5.925295	0.974661	-3.006828
H	-5.521917	2.661379	-2.651397
H	-7.030340	1.974425	-2.072536
H	-6.137663	-0.715137	-1.115803
H	-5.661410	-0.266597	0.529568
H	-7.134352	0.393390	-0.176794
H	-6.319909	2.680387	0.368873
H	-4.805452	3.309686	-0.257620
H	-4.797164	2.071259	1.006868
H	-1.985617	-0.272875	-1.387217
H	2.127906	-1.852111	-2.914278
H	3.432499	-0.782487	-2.382307
H	-0.932723	3.044667	-2.818918
H	3.017130	1.427373	-3.209037
H	1.411817	3.321037	-3.495080
H	-0.297823	-1.531067	0.389743
H	2.860348	-3.053862	2.861762
H	-1.725870	-3.413671	1.059830
H	1.427514	-4.944663	3.518234
H	-0.873499	-5.127341	2.627723
H	4.819666	0.775559	0.513609
H	3.456066	1.871434	0.222180
H	4.764530	2.353724	1.317126

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	1.324088
O1	C11	1.460599
O2	C20	1.420586
O2	N7	1.348553
O3	C15	1.212325
N4	C16	1.388539
N4	H40	1.011498
N4	C15	1.363366
N5	C17	1.327592
N5	C16	1.324870
N6	N9	1.322877
N6	C30	1.449616
N6	C22	1.341805
N7	C18	1.275001
N8	C22	1.314739
N8	N10	1.325360
N9	N10	1.275424
C11	C14	1.521357
C11	C12	1.521586
C11	C13	1.521865
C12	H33	1.090516
C12	H32	1.087698
C12	H31	1.091042
C13	H36	1.089452
C13	H34	1.090953
C13	H35	1.090922
C14	H38	1.088110
C14	H39	1.091074
C14	H37	1.090508
C16	C21	1.397032
C17	C23	1.383182
C17	C20	1.502660
C18	C19	1.479869
C18	C22	1.457456
C19	C25	1.393196
C19	C26	1.391357
C20	H42	1.092618
C20	H41	1.090895
C21	H43	1.076497
C21	C24	1.381789
C23	H44	1.081283
C23	C24	1.388426
C24	H45	1.081844
C25	C27	1.386213
C25	H46	1.082542
C26	C28	1.387153
C26	H47	1.082388
C27	C29	1.388546
C27	H48	1.081903
C28	H49	1.081748
C28	C29	1.388038
C29	H50	1.082050
C30	H51	1.085599
C30	H53	1.084984
C30	H52	1.085931

Solvation input


CPCM Dielectric	-0.04999542Eh
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	-1384.99596502	Eh
Nuclear Repulsion	2866.67652312	Eh
Electronic Energy	-4251.67248814	Eh
One Electron Energy	-7583.36341563	Eh
Two Electron Energy	3331.69092750	Eh
Potential Energy	-2764.23543922	Eh
Kinetic Energy	1379.23947420	Eh
Virial Ratio	2.00417367
Dispersion correction	-0.026035270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.24132	29.17051	-0.07081
y	4.41209	-5.05879	-0.64670
z	-10.21675	7.30298	-2.91377
μ [Debye]			7.58857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99596502	Eh
Final Single Point Energy	-1385.02200029
CPCM Dielectric	-0.04999542	Eh
Nuclear Repulsion	2866.67652312	Eh
Dispersion correction	-0.026035270	Eh

Report data

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