picarbutrazox_E_CONF364_water

Title:	picarbutrazox_E_CONF364_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401170
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_CONF364_water
O	-3.231630	2.849995	-0.400438
O	2.837428	0.014496	-0.307666
O	-3.502644	1.687224	-2.323807
N	-1.488725	1.847162	-1.257845
N	0.601548	1.078039	-1.618629
N	1.401129	-3.879372	0.191494
N	2.350728	-1.239022	-0.199647
N	1.062210	-3.437489	2.262448
N	0.859189	-4.946968	0.754096
N	0.664699	-4.671288	1.983923
C	-4.609337	3.315987	-0.261492
C	-4.997412	4.208275	-1.431182
C	-5.563304	2.143690	-0.087448
C	-4.559931	4.135772	1.019758
C	-2.820555	2.096758	-1.409078
C	-0.637726	1.127486	-2.085577
C	1.528719	0.410706	-2.295086
C	2.046700	-1.583640	0.989176
C	2.139722	-0.732873	2.196339
C	2.899815	0.375488	-1.680912
C	-1.010965	0.517002	-3.285696
C	1.526221	-2.937137	1.138577
C	1.262918	-0.231166	-3.491257
C	-0.032488	-0.161881	-3.985509
C	1.376921	0.428358	2.293341
C	2.984670	-1.094871	3.240987
C	1.455451	1.214691	3.432714
C	3.068063	-0.299177	4.374149
C	2.301955	0.854286	4.472652
C	1.730996	-3.882705	-1.219654
H	-5.962968	4.667557	-1.218068
H	-5.095825	3.665184	-2.368360
H	-4.273665	5.012947	-1.568111
H	-6.547504	2.528365	0.180976
H	-5.682032	1.550868	-0.991643
H	-5.236113	1.486911	0.719899
H	-3.864203	4.971565	0.932860
H	-4.262755	3.525588	1.873946
H	-5.547358	4.545155	1.230232
H	-1.036384	2.228216	-0.437269
H	3.553472	-0.306054	-2.230412
H	3.355816	1.366346	-1.690957
H	-2.018701	0.560559	-3.661667
H	2.038632	-0.775101	-4.012242
H	-0.288456	-0.650780	-4.916149
H	0.711598	0.713749	1.488621
H	3.579646	-1.996150	3.168523
H	0.855010	2.111635	3.506855
H	3.728658	-0.584132	5.182094
H	2.362691	1.470697	5.359867
H	2.787847	-3.679143	-1.361307
H	1.497415	-4.868977	-1.606608
H	1.145301	-3.137285	-1.749641

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	1.461003
O1	C15	1.324275
O2	C20	1.421271
O2	N7	1.349019
O3	C15	1.212309
N4	C15	1.363430
N4	C16	1.388263
N4	H40	1.011513
N5	C16	1.325249
N5	C17	1.327619
N6	N9	1.322869
N6	C22	1.341798
N6	C30	1.449194
N7	C18	1.274557
N8	C22	1.314817
N8	N10	1.325840
N9	N10	1.275265
C11	C13	1.521389
C11	C14	1.521871
C11	C12	1.521498
C12	H33	1.090897
C12	H31	1.090255
C12	H32	1.087628
C13	H34	1.090264
C13	H35	1.087705
C13	H36	1.090973
C14	H37	1.090935
C14	H38	1.090997
C14	H39	1.089452
C16	C21	1.397241
C17	C20	1.502782
C17	C23	1.383284
C18	C19	1.479764
C18	C22	1.457797
C19	C25	1.392743
C19	C26	1.391499
C20	H42	1.090797
C20	H41	1.092574
C21	H43	1.076468
C21	C24	1.381317
C23	H44	1.081214
C23	C24	1.388223
C24	H45	1.081958
C25	C27	1.386599
C25	H46	1.082440
C26	H47	1.082382
C26	C28	1.387134
C27	H48	1.081913
C27	C29	1.388500
C28	H49	1.081832
C28	C29	1.388201
C29	H50	1.082036
C30	H53	1.086083
C30	H52	1.084908
C30	H51	1.085558

Solvation input


CPCM Dielectric	-0.05015529Eh
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	-1384.99646675	Eh
Nuclear Repulsion	2856.32318707	Eh
Electronic Energy	-4241.31965382	Eh
One Electron Energy	-7562.66118016	Eh
Two Electron Energy	3321.34152634	Eh
Potential Energy	-2764.23336131	Eh
Kinetic Energy	1379.23689457	Eh
Virial Ratio	2.00417591
Dispersion correction	-0.025852340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.23917	23.20468	0.96551
y	22.73378	-20.53183	2.20195
z	-3.94646	2.01085	-1.93562
μ [Debye]			7.84564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99646675	Eh
Final Single Point Energy	-1385.02231909
CPCM Dielectric	-0.05015529	Eh
Nuclear Repulsion	2856.32318707	Eh
Dispersion correction	-0.025852340	Eh

Report data

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