picarbutrazox_E_CONF519_water

Title:	picarbutrazox_E_CONF519_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401118
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_CONF519_water
O	-4.870580	2.674006	-2.787002
O	1.066558	-1.071624	0.760673
O	-3.999573	4.071470	-1.235148
N	-3.300309	1.908878	-1.469347
N	-1.773281	0.581427	-0.460123
N	2.617811	-4.832978	1.790536
N	1.483342	-2.283719	1.168565
N	4.457606	-3.847948	2.282724
N	3.448957	-5.739740	2.277715
N	4.538038	-5.140834	2.564294
C	-5.808819	3.621220	-3.385304
C	-6.843535	4.077976	-2.367369
C	-5.066967	4.789691	-4.017299
C	-6.481951	2.790992	-4.468556
C	-4.062779	2.993887	-1.787169
C	-2.321381	1.790945	-0.491064
C	-0.825398	0.315692	0.429260
C	2.743452	-2.357085	1.360252
C	3.717658	-1.257648	1.188065
C	-0.313390	-1.095014	0.423086
C	-1.929409	2.811563	0.374392
C	3.251569	-3.651408	1.795893
C	-0.366953	1.257349	1.337990
C	-0.937406	2.519535	1.292244
C	4.756468	-1.399554	0.271893
C	3.602618	-0.081873	1.925320
C	5.665557	-0.369103	0.086113
C	4.521159	0.941289	1.745094
C	5.549960	0.801761	0.822901
C	1.287170	-5.210745	1.361058
H	-7.621076	4.640840	-2.884457
H	-6.429234	4.727157	-1.599292
H	-7.322369	3.225807	-1.883097
H	-5.773291	5.382221	-4.599242
H	-4.610923	5.453190	-3.285685
H	-4.292024	4.438901	-4.700403
H	-7.005660	1.931798	-4.046910
H	-5.760123	2.429757	-5.202555
H	-7.214548	3.401940	-4.994659
H	-3.446647	1.066732	-2.009549
H	-0.867107	-1.693148	1.153038
H	-0.457616	-1.545619	-0.561648
H	-2.369338	3.793407	0.342580
H	0.399747	1.022065	2.062462
H	-0.610641	3.287519	1.980776
H	4.851499	-2.312288	-0.302488
H	2.808623	0.031852	2.652206
H	6.466484	-0.483483	-0.632185
H	4.431408	1.849745	2.325651
H	6.262934	1.603249	0.681075
H	1.228019	-6.293595	1.391514
H	0.537107	-4.788402	2.022927
H	1.110445	-4.868628	0.345970

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	1.324588
O1	C11	1.461325
O2	C20	1.420834
O2	N7	1.345087
O3	C15	1.212397
N4	C16	1.388973
N4	C15	1.363677
N4	H40	1.011159
N5	C16	1.328271
N5	C17	1.326687
N6	N9	1.323013
N6	C22	1.340815
N6	C30	1.448366
N7	C18	1.276716
N8	N10	1.325634
N8	C22	1.315355
N9	N10	1.275505
C11	C13	1.521541
C11	C12	1.521662
C11	C14	1.521782
C12	H33	1.090868
C12	H31	1.090305
C12	H32	1.087669
C13	H35	1.087872
C13	H36	1.090973
C13	H34	1.090249
C14	H38	1.091000
C14	H37	1.090995
C14	H39	1.089376
C16	C21	1.394388
C17	C23	1.386607
C17	C20	1.500760
C18	C19	1.479016
C18	C22	1.457133
C19	C26	1.392561
C19	C25	1.392349
C20	H42	1.092496
C20	H41	1.094165
C21	C24	1.382679
C21	H43	1.076368
C23	H44	1.080762
C23	C24	1.385865
C24	H45	1.081966
C25	H46	1.082602
C25	C27	1.386646
C26	C28	1.386744
C26	H47	1.082462
C27	H48	1.081905
C27	C29	1.388215
C28	H49	1.081847
C28	C29	1.388647
C29	H50	1.082049
C30	H51	1.084892
C30	H53	1.085670
C30	H52	1.085835

Solvation input


CPCM Dielectric	-0.04852980Eh
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	-1384.99697901	Eh
Nuclear Repulsion	2689.89263235	Eh
Electronic Energy	-4074.88961136	Eh
One Electron Energy	-7229.26849619	Eh
Two Electron Energy	3154.37888483	Eh
Potential Energy	-2764.21435651	Eh
Kinetic Energy	1379.21737750	Eh
Virial Ratio	2.00419049
Dispersion correction	-0.023974839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.61106	30.70865	-2.90241
y	24.34533	-23.32125	1.02408
z	-21.18906	19.46884	-1.72022
μ [Debye]			8.96208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99697901	Eh
Final Single Point Energy	-1385.02095385
CPCM Dielectric	-0.0485298	Eh
Nuclear Repulsion	2689.89263235	Eh
Dispersion correction	-0.023974839	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License