picarbutrazox_E_CONF343_water

Title:	picarbutrazox_E_CONF343_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401179
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_CONF343_water
O	-4.326931	0.532194	-1.263395
O	2.065712	-1.634628	-0.749789
O	-3.367914	2.355167	-2.200695
N	-2.216839	0.417389	-1.822695
N	-0.076797	-0.267866	-2.054255
N	3.600610	1.340850	1.776210
N	2.547973	-0.628452	0.007855
N	2.799371	0.245708	3.436352
N	3.860507	2.022953	2.879774
N	3.380858	1.360286	3.857828
C	-5.660504	1.094459	-1.059894
C	-6.295764	1.485272	-2.385948
C	-6.422865	-0.069339	-0.443775
C	-5.609127	2.257146	-0.080268
C	-3.324202	1.213482	-1.795709
C	-0.936379	0.718523	-2.267661
C	1.192814	-0.114624	-2.414496
C	2.420204	-0.820610	1.261791
C	1.775373	-1.990577	1.898538
C	2.110818	-1.266806	-2.122916
C	-0.565736	1.915878	-2.885357
C	2.936670	0.229975	2.128768
C	1.665247	1.037340	-3.016782
C	0.756526	2.058669	-3.257803
C	0.419486	-2.235508	1.698814
C	2.523015	-2.846724	2.700823
C	-0.184262	-3.324482	2.309029
C	1.917624	-3.942342	3.298537
C	0.563545	-4.180032	3.107043
C	4.009034	1.854559	0.484420
H	-7.347244	1.717856	-2.215893
H	-6.254050	0.662345	-3.100623
H	-5.837619	2.362370	-2.837177
H	-6.458451	-0.925588	-1.118894
H	-5.972001	-0.388582	0.496872
H	-7.448393	0.233733	-0.235812
H	-5.102771	1.971932	0.842794
H	-6.628314	2.543745	0.179468
H	-5.118068	3.137637	-0.488543
H	-2.304657	-0.506304	-1.421049
H	1.792049	-2.160698	-2.660376
H	3.134224	-1.033505	-2.425314
H	-1.271114	2.707786	-3.069563
H	2.708638	1.133567	-3.283054
H	1.079256	2.976442	-3.730985
H	-0.168860	-1.570267	1.080253
H	3.578095	-2.660361	2.855613
H	-1.240262	-3.505687	2.159009
H	2.503919	-4.607767	3.917973
H	0.090759	-5.030794	3.579756
H	3.142170	2.041132	-0.142147
H	4.537558	2.786173	0.657055
H	4.670849	1.151085	-0.011617

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	1.324000
O1	C11	1.461496
O2	C20	1.422254
O2	N7	1.348699
O3	C15	1.212175
N4	C16	1.388616
N4	H40	1.011059
N4	C15	1.364091
N5	C16	1.325665
N5	C17	1.328597
N6	C22	1.341326
N6	C30	1.448940
N6	N9	1.323127
N7	C18	1.274992
N8	C22	1.314867
N8	N10	1.325916
N9	N10	1.275061
C11	C14	1.521232
C11	C12	1.521417
C11	C13	1.521586
C12	H31	1.090240
C12	H33	1.087569
C12	H32	1.090738
C13	H35	1.090876
C13	H36	1.089408
C13	H34	1.090969
C14	H39	1.087700
C14	H37	1.090774
C14	H38	1.090112
C16	C21	1.397349
C17	C20	1.501757
C17	C23	1.383099
C18	C22	1.456748
C18	C19	1.479891
C19	C25	1.392232
C19	C26	1.391265
C20	H42	1.092352
C20	H41	1.090651
C21	H43	1.076387
C21	C24	1.381116
C23	H44	1.081122
C23	C24	1.388156
C24	H45	1.081833
C25	C27	1.386628
C25	H46	1.082273
C26	H47	1.082536
C26	C28	1.387133
C27	H48	1.081886
C27	C29	1.388527
C28	H49	1.081773
C28	C29	1.388055
C29	H50	1.082026
C30	H52	1.084917
C30	H51	1.085748
C30	H53	1.085784

Solvation input


CPCM Dielectric	-0.05044909Eh
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	-1384.99749343	Eh
Nuclear Repulsion	2833.15060358	Eh
Electronic Energy	-4218.14809701	Eh
One Electron Energy	-7516.29121385	Eh
Two Electron Energy	3298.14311684	Eh
Potential Energy	-2764.23381291	Eh
Kinetic Energy	1379.23631948	Eh
Virial Ratio	2.00417708
Dispersion correction	-0.025401786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.28551	30.76674	-0.51877
y	2.74253	-3.65310	-0.91057
z	-10.34179	7.43051	-2.91128
μ [Debye]			7.86474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99749343	Eh
Final Single Point Energy	-1385.02289521
CPCM Dielectric	-0.05044909	Eh
Nuclear Repulsion	2833.15060358	Eh
Dispersion correction	-0.025401786	Eh

Report data

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