picarbutrazox_E_CONF572_water

Title:	picarbutrazox_E_CONF572_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401111
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_CONF572_water
O	-3.521290	1.861203	-1.560464
O	2.947290	0.041924	-0.501343
O	-3.029763	3.161431	0.217660
N	-1.406524	2.046072	-0.854492
N	0.550192	1.140002	-1.505130
N	0.587018	-3.181167	0.682820
N	2.318112	-1.106691	-0.187984
N	1.704402	-3.273831	2.511099
N	0.177629	-4.242316	1.357810
N	0.848666	-4.284955	2.442176
C	-4.967921	2.086131	-1.572940
C	-5.285720	3.555557	-1.803297
C	-5.424554	1.265151	-2.769806
C	-5.604744	1.547764	-0.301127
C	-2.712814	2.407142	-0.680933
C	-0.751277	1.209596	-1.753018
C	1.321804	0.369629	-2.262075
C	2.286717	-1.375437	1.058109
C	2.908491	-0.597757	2.149654
C	2.776029	0.310159	-1.888283
C	-1.345699	0.513270	-2.809028
C	1.544651	-2.581949	1.405536
C	0.831566	-0.360155	-3.329821
C	-0.526746	-0.271174	-3.598251
C	4.272870	-0.317277	2.138368
C	2.119207	-0.138730	3.201954
C	4.839482	0.410542	3.174188
C	2.687475	0.599849	4.228459
C	4.048866	0.873176	4.217620
C	-0.011701	-2.843684	-0.594452
H	-6.352067	3.654760	-2.008941
H	-4.747308	3.942269	-2.669842
H	-5.060246	4.182879	-0.943926
H	-4.966511	1.618213	-3.694864
H	-5.185686	0.208079	-2.645107
H	-6.505117	1.351969	-2.879266
H	-5.321348	0.508198	-0.130059
H	-6.689328	1.578292	-0.411206
H	-5.349967	2.129080	0.582644
H	-0.782577	2.457838	-0.173523
H	3.298387	-0.435816	-2.491819
H	3.260321	1.274633	-2.046506
H	-2.399036	0.567664	-3.022323
H	1.485323	-0.986241	-3.921146
H	-0.958058	-0.824001	-4.422204
H	4.900399	-0.681793	1.335564
H	1.057514	-0.351262	3.217075
H	5.901497	0.616943	3.164433
H	2.066336	0.958387	5.038562
H	4.493521	1.443405	5.022624
H	-0.899302	-3.456939	-0.712393
H	-0.297574	-1.795483	-0.606294
H	0.678854	-3.044885	-1.407793

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	1.464066
O1	C15	1.313491
O2	C20	1.422984
O2	N7	1.346616
O3	C15	1.215269
N4	C15	1.366341
N4	H40	1.011227
N4	C16	1.391542
N5	C17	1.327338
N5	C16	1.326693
N6	N9	1.322591
N6	C22	1.341060
N6	C30	1.450442
N7	C18	1.275131
N8	C22	1.313960
N8	N10	1.326426
N9	N10	1.275915
C11	C12	1.520945
C11	C14	1.520819
C11	C13	1.521516
C12	H33	1.087607
C12	H31	1.090517
C12	H32	1.091024
C13	H35	1.090875
C13	H36	1.089557
C13	H34	1.090958
C14	H38	1.090583
C14	H37	1.090997
C14	H39	1.088067
C16	C21	1.397628
C17	C20	1.502673
C17	C23	1.383112
C18	C19	1.477450
C18	C22	1.458437
C19	C25	1.392956
C19	C26	1.393201
C20	H42	1.090772
C20	H41	1.092516
C21	C24	1.381633
C21	H43	1.076091
C23	H44	1.081225
C23	C24	1.387438
C24	H45	1.081918
C25	C27	1.386973
C25	H46	1.082201
C26	C28	1.386413
C26	H47	1.082862
C27	C29	1.388472
C27	H48	1.081930
C28	C29	1.388600
C28	H49	1.081957
C29	H50	1.082086
C30	H52	1.086549
C30	H51	1.085278
C30	H53	1.085759

Solvation input


CPCM Dielectric	-0.05385705Eh
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	-1384.99488962	Eh
Nuclear Repulsion	2878.47810220	Eh
Electronic Energy	-4263.47299182	Eh
One Electron Energy	-7606.22102585	Eh
Two Electron Energy	3342.74803403	Eh
Potential Energy	-2764.21963159	Eh
Kinetic Energy	1379.22474198	Eh
Virial Ratio	2.00418362
Dispersion correction	-0.027280449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.53343	26.76312	-0.77031
y	14.24399	-13.19896	1.04503
z	-14.60373	10.56868	-4.03505
μ [Debye]			10.77408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99488962	Eh
Final Single Point Energy	-1385.02217006
CPCM Dielectric	-0.05385705	Eh
Nuclear Repulsion	2878.4781022	Eh
Dispersion correction	-0.027280449	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License