picarbutrazox_E_CONF77_water

Title:	picarbutrazox_E_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401103
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_CONF77_water
O	-4.712726	1.711635	-1.667067
O	2.505907	1.234836	0.979504
O	-3.522691	0.640877	-3.267703
N	-2.534579	1.667169	-1.482066
N	-0.423769	1.896501	-0.707047
N	0.265251	-2.173493	1.831358
N	1.722412	0.223177	1.404091
N	1.848169	-2.837153	3.119130
N	-0.145546	-3.266915	2.452704
N	0.803833	-3.649938	3.215008
C	-6.040634	1.487897	-2.233187
C	-6.954957	2.167453	-1.223855
C	-6.170810	2.167176	-3.588626
C	-6.360167	0.001553	-2.299025
C	-3.599129	1.280163	-2.240260
C	-1.185378	1.402686	-1.678171
C	0.887563	1.709311	-0.750430
C	2.354712	-0.789573	1.851262
C	3.818874	-0.927910	1.988751
C	1.686170	2.248400	0.404382
C	-0.657230	0.699237	-2.759465
C	1.509093	-1.906676	2.255169
C	1.513142	1.026542	-1.783649
C	0.714860	0.522415	-2.796144
C	4.469807	-1.984427	1.355336
C	4.555485	-0.010027	2.734390
C	5.847130	-2.111687	1.453175
C	5.930810	-0.149467	2.841050
C	6.579105	-1.195749	2.196826
C	-0.590906	-1.501960	0.871307
H	-6.861506	1.718094	-0.234052
H	-7.991966	2.062224	-1.540912
H	-6.737905	3.233520	-1.141464
H	-7.213981	2.128736	-3.903076
H	-5.883925	3.217972	-3.530237
H	-5.579212	1.688015	-4.365462
H	-7.411045	-0.120641	-2.562229
H	-6.206994	-0.476610	-1.330573
H	-5.774326	-0.529484	-3.045725
H	-2.732765	2.192836	-0.641468
H	2.385751	3.018817	0.078385
H	1.022575	2.680169	1.156242
H	-1.277195	0.303329	-3.545453
H	2.586395	0.893323	-1.796560
H	1.157963	-0.014330	-3.624522
H	3.901648	-2.702166	0.776250
H	4.057701	0.803465	3.246525
H	6.347570	-2.929323	0.950910
H	6.496866	0.561763	3.428093
H	7.653378	-1.298408	2.276738
H	-1.395548	-2.183373	0.613620
H	-1.007633	-0.595308	1.299838
H	-0.025298	-1.259482	-0.024037

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	1.460784
O1	C15	1.324695
O2	N7	1.348181
O2	C20	1.424797
O3	C15	1.212505
N4	H40	1.011043
N4	C15	1.363048
N4	C16	1.388795
N5	C16	1.329279
N5	C17	1.325335
N6	C22	1.340877
N6	C30	1.451089
N6	N9	1.323026
N7	C18	1.274923
N8	C22	1.314225
N8	N10	1.326819
N9	N10	1.276376
C11	C13	1.521703
C11	C12	1.522016
C11	C14	1.521727
C12	H33	1.091054
C12	H31	1.091039
C12	H32	1.089489
C13	H35	1.090818
C13	H34	1.090212
C13	H36	1.087685
C14	H37	1.090207
C14	H39	1.087553
C14	H38	1.090872
C16	C21	1.393907
C17	C20	1.503988
C17	C23	1.387467
C18	C19	1.477095
C18	C22	1.458126
C19	C25	1.393254
C19	C26	1.393227
C20	H41	1.090518
C20	H42	1.091822
C21	H43	1.076511
C21	C24	1.383923
C23	C24	1.384393
C23	H44	1.081566
C24	H45	1.081964
C25	C27	1.386646
C25	H46	1.083187
C26	H47	1.082516
C26	C28	1.386484
C27	H48	1.082238
C27	C29	1.388433
C28	C29	1.389251
C28	H49	1.082075
C29	H50	1.082122
C30	H53	1.086439
C30	H52	1.085964
C30	H51	1.085438

Solvation input


CPCM Dielectric	-0.04738689Eh
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	-1384.99777412	Eh
Nuclear Repulsion	2814.11064341	Eh
Electronic Energy	-4199.10841753	Eh
One Electron Energy	-7477.44597163	Eh
Two Electron Energy	3278.33755410	Eh
Potential Energy	-2764.21460300	Eh
Kinetic Energy	1379.21682888	Eh
Virial Ratio	2.00419147
Dispersion correction	-0.026449192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.62223	28.23348	-0.38875
y	11.34263	-8.73940	2.60323
z	-17.23072	15.32303	-1.90769
μ [Debye]			8.26269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99777412	Eh
Final Single Point Energy	-1385.02422331
CPCM Dielectric	-0.04738689	Eh
Nuclear Repulsion	2814.11064341	Eh
Dispersion correction	-0.026449192	Eh

Report data

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