picarbutrazox_E_CONF69_water

Title:	picarbutrazox_E_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401107
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_CONF69_water
O	-4.379796	1.482154	-1.343922
O	2.637914	1.059039	1.006374
O	-3.194463	1.368448	-3.268835
N	-2.209702	1.726879	-1.239234
N	-0.100207	2.033123	-0.491200
N	-0.148602	-1.786698	2.315177
N	1.711917	0.212668	1.497123
N	1.500901	-3.054040	2.835598
N	-0.634272	-2.869698	2.899603
N	0.356337	-3.612989	3.204293
C	-5.701509	1.231505	-1.913449
C	-6.086129	2.323304	-2.901290
C	-5.767460	-0.156143	-2.534321
C	-6.608037	1.295481	-0.693091
C	-3.270706	1.508463	-2.066925
C	-0.859950	1.808984	-1.556968
C	1.216628	2.111283	-0.633721
C	2.156304	-0.957459	1.744013
C	3.547992	-1.419467	1.550193
C	2.028478	2.290011	0.616697
C	-0.327972	1.671390	-2.839562
C	1.186742	-1.905598	2.277765
C	1.843150	1.983692	-1.863802
C	1.045125	1.765165	-2.975271
C	4.598938	-0.804215	2.225501
C	3.810297	-2.469813	0.674764
C	5.900387	-1.239205	2.025464
C	5.114638	-2.893691	0.468670
C	6.160896	-2.279883	1.143862
C	-1.039515	-0.755926	1.820882
H	-5.515616	2.282596	-3.826696
H	-5.965505	3.313626	-2.459613
H	-7.138597	2.206700	-3.161691
H	-5.436263	-0.918691	-1.827896
H	-6.803544	-0.376103	-2.793713
H	-5.178558	-0.245608	-3.444748
H	-6.338837	0.537956	0.044343
H	-7.639972	1.117056	-0.993442
H	-6.564463	2.274854	-0.214310
H	-2.402760	1.811317	-0.249769
H	2.864521	2.967329	0.446094
H	1.415987	2.685323	1.428590
H	-0.947945	1.497627	-3.702194
H	2.918825	2.057818	-1.947784
H	1.489217	1.664987	-3.956696
H	4.403239	0.003200	2.918940
H	2.996553	-2.950710	0.146874
H	6.712359	-0.762736	2.558551
H	5.312526	-3.705268	-0.218724
H	7.177874	-2.613979	0.985668
H	-0.861276	-0.587117	0.763490
H	-2.055993	-1.107197	1.963748
H	-0.895983	0.169444	2.369142

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	1.324200
O1	C11	1.460860
O2	C20	1.427779
O2	N7	1.347089
O3	C15	1.212438
N4	C15	1.363271
N4	H40	1.011653
N4	C16	1.389074
N5	C17	1.326829
N5	C16	1.327897
N6	C22	1.341149
N6	N9	1.322996
N6	C30	1.449326
N7	C18	1.275787
N8	C22	1.314836
N8	N10	1.326042
N9	N10	1.275392
C11	C14	1.521565
C11	C13	1.521643
C11	C12	1.521771
C12	H31	1.087896
C12	H32	1.091039
C12	H33	1.090456
C13	H35	1.090475
C13	H36	1.087974
C13	H34	1.090966
C14	H37	1.090927
C14	H38	1.089466
C14	H39	1.091009
C16	C21	1.395342
C17	C23	1.386329
C17	C20	1.501529
C18	C19	1.479126
C18	C22	1.457364
C19	C25	1.392503
C19	C26	1.392267
C20	H41	1.089419
C20	H42	1.091140
C21	H43	1.076427
C21	C24	1.382970
C23	H44	1.081492
C23	C24	1.385627
C24	H45	1.081873
C25	C27	1.386723
C25	H46	1.082162
C26	C28	1.386886
C26	H47	1.082640
C27	H48	1.081898
C27	C29	1.388560
C28	H49	1.081817
C28	C29	1.388272
C29	H50	1.082077
C30	H53	1.085127
C30	H52	1.084910
C30	H51	1.085515

Solvation input


CPCM Dielectric	-0.04854161Eh
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	-1384.99634059	Eh
Nuclear Repulsion	2825.36200592	Eh
Electronic Energy	-4210.35834651	Eh
One Electron Energy	-7500.19480268	Eh
Two Electron Energy	3289.83645617	Eh
Potential Energy	-2764.22690707	Eh
Kinetic Energy	1379.23056649	Eh
Virial Ratio	2.00418043
Dispersion correction	-0.025712324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.10890	26.72966	-0.37924
y	10.19909	-7.50007	2.69902
z	-15.08129	13.72915	-1.35213
μ [Debye]			7.73342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99634059	Eh
Final Single Point Energy	-1385.02205291
CPCM Dielectric	-0.04854161	Eh
Nuclear Repulsion	2825.36200592	Eh
Dispersion correction	-0.025712324	Eh

Report data

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