picarbutrazox_Z_CONF63_water

Title:	picarbutrazox_Z_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400767
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_Z_CONF63_water
O	-4.946969	-0.193368	0.391513
O	1.739497	-1.664506	-1.094728
O	-4.140883	-0.359471	2.499012
N	-2.927233	-0.986866	0.668177
N	-0.882581	-1.883424	0.313403
N	1.529463	0.943979	-2.636665
N	2.573671	-0.958312	-0.299956
N	3.461264	0.305385	-3.305378
N	1.578742	1.121220	-3.945167
N	2.732788	0.739839	-4.331240
C	-6.256721	0.359078	0.733001
C	-6.931471	0.490582	-0.624770
C	-7.045508	-0.605183	1.607355
C	-6.110085	1.730754	1.374822
C	-4.031451	-0.494764	1.299174
C	-1.749874	-1.468272	1.225929
C	0.288113	-2.378297	0.702969
C	3.052808	0.082645	-0.859573
C	3.972604	0.941344	-0.097281
C	1.228807	-2.794943	-0.389124
C	-1.483263	-1.531607	2.596433
C	2.699018	0.432757	-2.246327
C	0.645965	-2.488135	2.034902
C	-0.265795	-2.053134	2.986814
C	4.596878	2.031925	-0.701458
C	4.230839	0.677491	1.252400
C	5.469246	2.833181	0.022861
C	5.096815	1.481354	1.970000
C	5.724253	2.561397	1.357482
C	0.331873	1.227524	-1.876240
H	-6.377747	1.159788	-1.284814
H	-7.932092	0.902073	-0.496672
H	-7.031017	-0.478008	-1.117033
H	-7.071168	-1.603424	1.168510
H	-6.658080	-0.680216	2.620755
H	-8.074690	-0.252089	1.677769
H	-7.098197	2.180724	1.474228
H	-5.507907	2.393922	0.752222
H	-5.669248	1.691086	2.368754
H	-2.956700	-1.040454	-0.341316
H	2.051236	-3.393297	0.007407
H	0.709404	-3.380945	-1.146539
H	-2.190820	-1.194106	3.334068
H	1.606334	-2.896284	2.317602
H	-0.028841	-2.117070	4.040528
H	4.417101	2.269566	-1.741412
H	3.748225	-0.155460	1.745402
H	5.949460	3.671730	-0.463826
H	5.283135	1.264901	3.013846
H	6.403743	3.186849	1.921151
H	-0.414326	0.457995	-2.053291
H	0.577201	1.260962	-0.819449
H	-0.061212	2.193637	-2.177123

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	1.461937
O1	C15	1.323957
O2	C20	1.427084
O2	N7	1.351377
O3	C15	1.212391
N4	C15	1.363678
N4	C16	1.388889
N4	H40	1.011344
N5	C17	1.329355
N5	C16	1.325614
N6	N9	1.321371
N6	C30	1.446674
N6	C22	1.334755
N7	C18	1.275278
N8	N10	1.331097
N8	C22	1.311042
N9	N10	1.275275
C11	C14	1.521490
C11	C12	1.521881
C11	C13	1.521998
C12	H32	1.089484
C12	H31	1.090919
C12	H33	1.091054
C13	H35	1.087525
C13	H34	1.090747
C13	H36	1.090344
C14	H38	1.090890
C14	H39	1.088031
C14	H37	1.090284
C16	C21	1.397632
C17	C20	1.500389
C17	C23	1.383535
C18	C19	1.471216
C18	C22	1.473375
C19	C25	1.394315
C19	C26	1.399265
C20	H41	1.091629
C20	H42	1.089429
C21	C24	1.380803
C21	H43	1.076406
C23	H44	1.081117
C23	C24	1.388045
C24	H45	1.081919
C25	H46	1.081803
C25	C27	1.388407
C26	H47	1.081561
C26	C28	1.382411
C27	H48	1.081958
C27	C29	1.385680
C28	H49	1.082211
C28	C29	1.391168
C29	H50	1.081952
C30	H52	1.085408
C30	H53	1.085551
C30	H51	1.086432

Solvation input


CPCM Dielectric	-0.04764691Eh
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	-1384.99821180	Eh
Nuclear Repulsion	2810.06881007	Eh
Electronic Energy	-4195.06702187	Eh
One Electron Energy	-7469.37496856	Eh
Two Electron Energy	3274.30794669	Eh
Potential Energy	-2764.21415330	Eh
Kinetic Energy	1379.21594150	Eh
Virial Ratio	2.00419243
Dispersion correction	-0.025558861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.16547	32.24781	-1.91766
y	6.52932	-6.17525	0.35407
z	13.69976	-11.16094	2.53882
μ [Debye]			8.13708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9982118	Eh
Final Single Point Energy	-1385.02377066
CPCM Dielectric	-0.04764691	Eh
Nuclear Repulsion	2810.06881007	Eh
Dispersion correction	-0.025558861	Eh

Report data

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