picarbutrazox_Z_CONF64_water

Title:	picarbutrazox_Z_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400766
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_CONF64_water
O	-4.421937	0.030765	-0.010119
O	1.984564	-1.117652	1.692329
O	-4.193358	-1.780525	-1.348233
N	-2.568899	-1.120766	0.116670
N	-0.563283	-1.917503	0.775054
N	1.297446	1.921143	1.638306
N	2.624961	-0.810486	0.540285
N	3.288541	1.863783	2.425450
N	1.335288	2.719984	2.690776
N	2.524095	2.677732	3.149580
C	-5.735191	0.460192	-0.485135
C	-6.022915	1.679118	0.380506
C	-5.666464	0.867714	-1.949602
C	-6.786422	-0.612199	-0.234634
C	-3.780877	-1.019277	-0.499319
C	-1.577797	-2.076815	-0.061722
C	0.480286	-2.734953	0.701909
C	2.897317	0.430822	0.431634
C	3.620590	0.909726	-0.755074
C	1.586339	-2.481133	1.686078
C	-1.608673	-3.097827	-1.015000
C	2.510965	1.388864	1.483549
C	0.553930	-3.770729	-0.211981
C	-0.521090	-3.947435	-1.072522
C	3.874077	2.270283	-0.925856
C	4.059890	0.011352	-1.733308
C	4.555416	2.723871	-2.047016
C	4.734147	0.468918	-2.850199
C	4.987223	1.827266	-3.011581
C	0.075515	1.698680	0.895705
H	-6.066494	1.416247	1.438606
H	-6.986786	2.104950	0.103688
H	-5.264768	2.452778	0.247322
H	-5.526026	0.021476	-2.620603
H	-6.605263	1.350486	-2.225036
H	-4.863229	1.587390	-2.120650
H	-7.774920	-0.178955	-0.392283
H	-6.746428	-0.969690	0.795281
H	-6.694621	-1.465067	-0.903990
H	-2.347239	-0.427644	0.819526
H	1.240925	-2.672954	2.703017
H	2.441680	-3.131366	1.490508
H	-2.435783	-3.226001	-1.692150
H	1.423010	-4.412545	-0.254190
H	-0.508562	-4.744259	-1.804372
H	3.548410	2.992784	-0.188863
H	3.874909	-1.048164	-1.621094
H	4.747265	3.782376	-2.161300
H	5.067500	-0.237683	-3.598822
H	5.518953	2.180751	-3.885179
H	-0.587457	1.045260	1.455481
H	-0.412325	2.652354	0.720740
H	0.316070	1.245982	-0.060838

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	1.461056
O1	C15	1.323957
O2	N7	1.353390
O2	C20	1.420459
O3	C15	1.212557
N4	C15	1.363317
N4	H40	1.011710
N4	C16	1.388574
N5	C16	1.324694
N5	C17	1.327634
N6	C30	1.447087
N6	C22	1.334129
N6	N9	1.321844
N7	C18	1.275472
N8	C22	1.310477
N8	N10	1.330885
N9	N10	1.274970
C11	C13	1.521664
C11	C12	1.522465
C11	C14	1.522452
C12	H32	1.089499
C12	H33	1.091364
C12	H31	1.091135
C13	H34	1.089075
C13	H35	1.090998
C13	H36	1.091960
C14	H37	1.090725
C14	H38	1.090928
C14	H39	1.088048
C16	C21	1.397196
C17	C20	1.502121
C17	C23	1.383275
C18	C19	1.469949
C18	C22	1.474326
C19	C25	1.394467
C19	C26	1.398929
C20	H41	1.090995
C20	H42	1.092089
C21	C24	1.381296
C21	H43	1.076602
C23	H44	1.081207
C23	C24	1.388317
C24	H45	1.081984
C25	C27	1.388152
C25	H46	1.082232
C26	C28	1.382546
C26	H47	1.081381
C27	H48	1.081804
C27	C29	1.385909
C28	H49	1.082056
C28	C29	1.391115
C29	H50	1.082064
C30	H53	1.085254
C30	H52	1.085401
C30	H51	1.086204

Solvation input


CPCM Dielectric	-0.05070434Eh
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	-1384.99819781	Eh
Nuclear Repulsion	2849.70376240	Eh
Electronic Energy	-4234.70196020	Eh
One Electron Energy	-7548.53764193	Eh
Two Electron Energy	3313.83568173	Eh
Potential Energy	-2764.21080352	Eh
Kinetic Energy	1379.21260572	Eh
Virial Ratio	2.00419485
Dispersion correction	-0.026232810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.39762	30.59691	-1.80071
y	1.92262	-2.69084	-0.76821
z	-13.62338	11.17845	-2.44493
μ [Debye]			7.96130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99819781	Eh
Final Single Point Energy	-1385.02443062
CPCM Dielectric	-0.05070434	Eh
Nuclear Repulsion	2849.7037624	Eh
Dispersion correction	-0.026232810	Eh

Report data

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