picarbutrazox_E_CONF146_water

Title:	picarbutrazox_E_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401243
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_CONF146_water
O	-4.482973	0.565952	-2.704239
O	2.836479	-0.459625	-0.582510
O	-3.866344	2.448198	-1.610444
N	-2.361036	0.854860	-2.253230
N	-0.137363	0.532921	-1.995740
N	0.121032	-1.528545	2.403670
N	1.931978	-0.853873	0.334011
N	1.776527	-1.945906	3.701223
N	-0.362436	-1.942355	3.563543
N	0.631370	-2.188429	4.323710
C	-5.915627	0.847774	-2.769196
C	-6.515488	0.923362	-1.372476
C	-6.184301	2.104766	-3.583856
C	-6.466055	-0.367342	-3.501477
C	-3.610495	1.388922	-2.142184
C	-1.158860	1.351422	-1.765052
C	1.072792	0.867081	-1.571549
C	2.423846	-1.141957	1.473833
C	3.857019	-1.084667	1.838043
C	2.168262	-0.137319	-1.800510
C	-1.008339	2.564628	-1.095453
C	1.460022	-1.536427	2.492917
C	1.332696	2.058767	-0.910591
C	0.265009	2.908085	-0.675937
C	4.542284	-2.252001	2.160553
C	4.527079	0.135596	1.842373
C	5.891631	-2.199404	2.477772
C	5.873913	0.184418	2.169429
C	6.558534	-0.982015	2.483405
C	-0.776147	-1.139773	1.332854
H	-7.602310	0.958723	-1.457655
H	-6.203465	1.807398	-0.820029
H	-6.260886	0.038101	-0.787400
H	-5.700354	2.050735	-4.560454
H	-7.258308	2.190050	-3.754496
H	-5.860870	3.015860	-3.084621
H	-6.266264	-1.289293	-2.953482
H	-6.039726	-0.459799	-4.501425
H	-7.546054	-0.270682	-3.607743
H	-2.281052	-0.043471	-2.710412
H	1.763484	-1.037850	-2.266968
H	2.950389	0.264375	-2.445423
H	-1.838849	3.222461	-0.905120
H	2.332959	2.310811	-0.584689
H	0.417462	3.847280	-0.160871
H	4.025716	-3.202839	2.155289
H	3.997625	1.048525	1.601100
H	6.420699	-3.110753	2.722236
H	6.390038	1.135074	2.176937
H	7.610536	-0.941806	2.733454
H	-1.789414	-1.220608	1.712674
H	-0.583573	-0.112986	1.035325
H	-0.657415	-1.798325	0.478636

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	1.461554
O1	C15	1.324539
O2	N7	1.346686
O2	C20	1.426155
O3	C15	1.212548
N4	C15	1.363342
N4	C16	1.389287
N4	H40	1.011144
N5	C17	1.325170
N5	C16	1.329141
N6	C22	1.341984
N6	N9	1.322984
N6	C30	1.450076
N7	C18	1.274410
N8	C22	1.314478
N8	N10	1.325780
N9	N10	1.275169
C11	C14	1.521747
C11	C13	1.521803
C11	C12	1.521964
C12	H32	1.088152
C12	H31	1.090728
C12	H33	1.091248
C13	H34	1.091269
C13	H35	1.090817
C13	H36	1.088088
C14	H38	1.090963
C14	H39	1.089511
C14	H37	1.090967
C16	C21	1.393875
C17	C20	1.503761
C17	C23	1.387275
C18	C19	1.479836
C18	C22	1.457085
C19	C25	1.391499
C19	C26	1.392135
C20	H42	1.090410
C20	H41	1.091964
C21	H43	1.076438
C21	C24	1.383969
C23	C24	1.384326
C23	H44	1.081788
C24	H45	1.081953
C25	C27	1.387131
C25	H46	1.082110
C26	C28	1.386835
C26	H47	1.082577
C27	H48	1.081773
C27	C29	1.388102
C28	H49	1.081752
C28	C29	1.388471
C29	H50	1.082058
C30	H53	1.085116
C30	H51	1.085130
C30	H52	1.086232

Solvation input


CPCM Dielectric	-0.04736670Eh
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	-1384.99600962	Eh
Nuclear Repulsion	2815.35696785	Eh
Electronic Energy	-4200.35297747	Eh
One Electron Energy	-7479.98175761	Eh
Two Electron Energy	3279.62878014	Eh
Potential Energy	-2764.22630547	Eh
Kinetic Energy	1379.23029585	Eh
Virial Ratio	2.00418039
Dispersion correction	-0.026435023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.41781	28.12262	-0.29519
y	7.65474	-6.82218	0.83255
z	-19.16956	15.97244	-3.19712
μ [Debye]			8.43091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99600962	Eh
Final Single Point Energy	-1385.02244465
CPCM Dielectric	-0.0473667	Eh
Nuclear Repulsion	2815.35696785	Eh
Dispersion correction	-0.026435023	Eh

Report data

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