picarbutrazox_E_CONF389_water

Title:	picarbutrazox_E_CONF389_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401160
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_CONF389_water
O	-3.226325	2.955601	-0.344593
O	2.787324	-0.043979	-0.383707
O	-3.572866	1.798605	-2.258172
N	-1.532523	1.896382	-1.233381
N	0.528033	1.067311	-1.636887
N	1.784547	-4.061394	0.267885
N	2.387689	-1.326889	-0.254437
N	1.093674	-3.500551	2.218550
N	1.261994	-5.133435	0.840231
N	0.856885	-4.786030	1.998635
C	-4.584015	3.471901	-0.184119
C	-4.487460	4.275745	1.104634
C	-4.951277	4.389602	-1.340478
C	-5.582852	2.337401	-0.009589
C	-2.859246	2.186441	-1.358055
C	-0.721062	1.144275	-2.072596
C	1.419757	0.366924	-2.328677
C	2.079277	-1.654475	0.939074
C	2.053926	-0.754445	2.113344
C	2.808698	0.316178	-1.757380
C	-1.141294	0.528586	-3.254556
C	1.674286	-3.041523	1.131835
C	1.104986	-0.285578	-3.506789
C	-0.200799	-0.187985	-3.968563
C	2.846293	-1.030160	3.223692
C	1.225125	0.365311	2.117001
C	2.814846	-0.189252	4.326444
C	1.187349	1.195488	3.226363
C	1.983327	0.922199	4.330936
C	2.337669	-4.139563	-1.069208
H	-5.454150	4.725935	1.327647
H	-3.756266	5.080896	1.019933
H	-4.210695	3.644201	1.950084
H	-5.084087	3.858765	-2.280814
H	-5.895058	4.885208	-1.110626
H	-4.198288	5.166428	-1.480948
H	-5.257362	1.642338	0.765795
H	-5.761063	1.779025	-0.925886
H	-6.538141	2.757476	0.306635
H	-1.051490	2.269724	-0.425665
H	3.440543	-0.368715	-2.327661
H	3.270189	1.304380	-1.780260
H	-2.156311	0.596711	-3.606832
H	1.852056	-0.857091	-4.040022
H	-0.493912	-0.682664	-4.885053
H	3.492948	-1.898371	3.226232
H	0.596923	0.584304	1.263076
H	3.437707	-0.406439	5.183861
H	0.533999	2.057880	3.226802
H	1.954018	1.573859	5.194220
H	3.350836	-3.750131	-1.079109
H	2.351218	-5.185719	-1.356320
H	1.725694	-3.579519	-1.769782

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	1.461383
O1	C15	1.324183
O2	C20	1.420263
O2	N7	1.349917
O3	C15	1.212386
N4	H40	1.011525
N4	C15	1.363771
N4	C16	1.388674
N5	C16	1.325143
N5	C17	1.328265
N6	N9	1.322843
N6	C22	1.341158
N6	C30	1.449094
N7	C18	1.275500
N8	N10	1.325476
N8	C22	1.314826
N9	N10	1.275423
C11	C14	1.521587
C11	C13	1.521257
C11	C12	1.521963
C12	H32	1.090911
C12	H33	1.090978
C12	H31	1.089447
C13	H35	1.090495
C13	H34	1.087961
C13	H36	1.090955
C14	H39	1.090430
C14	H38	1.087724
C14	H37	1.090998
C16	C21	1.397389
C17	C20	1.502702
C17	C23	1.383036
C18	C19	1.479732
C18	C22	1.457764
C19	C26	1.393118
C19	C25	1.391667
C20	H42	1.090890
C20	H41	1.092487
C21	H43	1.076568
C21	C24	1.381235
C23	H44	1.081239
C23	C24	1.388465
C24	H45	1.081932
C25	H46	1.082571
C25	C27	1.387147
C26	C28	1.386111
C26	H47	1.082490
C27	C29	1.388080
C27	H48	1.081799
C28	C29	1.388650
C28	H49	1.081936
C29	H50	1.082025
C30	H52	1.084924
C30	H53	1.085802
C30	H51	1.085478

Solvation input


CPCM Dielectric	-0.05049502Eh
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	-1384.99664701	Eh
Nuclear Repulsion	2848.79110939	Eh
Electronic Energy	-4233.78775640	Eh
One Electron Energy	-7547.69838593	Eh
Two Electron Energy	3313.91062953	Eh
Potential Energy	-2764.22683066	Eh
Kinetic Energy	1379.23018364	Eh
Virial Ratio	2.00418093
Dispersion correction	-0.025675072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.83012	22.96965	1.13953
y	23.54152	-21.39717	2.14435
z	-3.38149	1.52577	-1.85573
μ [Debye]			7.76829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99664701	Eh
Final Single Point Energy	-1385.02232209
CPCM Dielectric	-0.05049502	Eh
Nuclear Repulsion	2848.79110939	Eh
Dispersion correction	-0.025675072	Eh

Report data

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