picarbutrazox_Z_CONF88_water

Title:	picarbutrazox_Z_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400753
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_CONF88_water
O	-4.284350	0.355650	0.094089
O	2.047506	-1.646582	1.259365
O	-4.188977	-1.071723	-1.657294
N	-2.535927	-0.951864	-0.085768
N	-0.571796	-2.013873	0.270152
N	1.642026	1.232631	2.276075
N	2.541629	-1.012992	0.170027
N	3.725477	0.907854	2.654802
N	1.897970	1.662208	3.499498
N	3.140177	1.468046	3.711759
C	-5.583610	0.947090	-0.223113
C	-5.801608	1.920291	0.926157
C	-5.519692	1.707046	-1.539813
C	-6.682132	-0.106189	-0.216038
C	-3.726925	-0.591624	-0.644594
C	-1.625949	-1.905187	-0.526115
C	0.398837	-2.864627	-0.041610
C	2.907014	0.184907	0.410210
C	3.445812	1.005168	-0.684711
C	1.563459	-2.933436	0.905771
C	-1.775948	-2.682058	-1.677867
C	2.778369	0.760878	1.760980
C	0.353748	-3.668436	-1.166627
C	-0.764289	-3.571507	-1.983148
C	3.343055	0.571449	-2.010238
C	4.059938	2.228686	-0.420768
C	3.851200	1.342031	-3.039721
C	4.573131	2.995579	-1.457841
C	4.472693	2.556254	-2.768257
C	0.311220	1.244402	1.705120
H	-5.842967	1.403265	1.885948
H	-6.748516	2.440958	0.787671
H	-5.011620	2.671410	0.970319
H	-6.447973	2.264119	-1.670707
H	-4.701117	2.428430	-1.536712
H	-5.406366	1.055638	-2.403802
H	-7.648551	0.397748	-0.251938
H	-6.654392	-0.696853	0.700932
H	-6.636521	-0.781959	-1.067000
H	-2.252624	-0.469698	0.757809
H	1.258694	-3.381661	1.852684
H	2.365758	-3.544709	0.486202
H	-2.637275	-2.598865	-2.317822
H	1.166602	-4.342392	-1.399418
H	-0.846024	-4.182630	-2.872153
H	2.855332	-0.366505	-2.238113
H	4.153476	2.594731	0.592901
H	3.758551	0.995778	-4.060527
H	5.052044	3.939733	-1.235190
H	4.869054	3.156758	-3.576276
H	0.355671	1.618941	0.685644
H	-0.104466	0.239620	1.709110
H	-0.313371	1.902206	2.301191

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	1.462359
O1	C15	1.324275
O2	C20	1.419621
O2	N7	1.353607
O3	C15	1.212249
N4	C15	1.364015
N4	H40	1.012110
N4	C16	1.389529
N5	C16	1.325554
N5	C17	1.327820
N6	C30	1.448162
N6	N9	1.321668
N6	C22	1.333848
N7	C18	1.275208
N8	C22	1.310547
N8	N10	1.331747
N9	N10	1.275081
C11	C13	1.521617
C11	C12	1.521665
C11	C14	1.521906
C12	H33	1.090968
C12	H32	1.089453
C12	H31	1.090974
C13	H35	1.091086
C13	H36	1.087958
C13	H34	1.090490
C14	H38	1.091095
C14	H39	1.087604
C14	H37	1.090508
C16	C21	1.397341
C17	C23	1.383403
C17	C20	1.502867
C18	C22	1.474066
C18	C19	1.470368
C19	C26	1.394207
C19	C25	1.398461
C20	H42	1.092418
C20	H41	1.091069
C21	C24	1.381220
C21	H43	1.076266
C23	H44	1.081268
C23	C24	1.387843
C24	H45	1.081888
C25	H46	1.081461
C25	C27	1.382694
C26	H47	1.081787
C26	C28	1.388169
C27	H48	1.081906
C27	C29	1.390785
C28	H49	1.081831
C28	C29	1.385743
C29	H50	1.081944
C30	H51	1.087008
C30	H52	1.087381
C30	H53	1.085413

Solvation input


CPCM Dielectric	-0.04848521Eh
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	-1384.99736719	Eh
Nuclear Repulsion	2856.30918772	Eh
Electronic Energy	-4241.30655490	Eh
One Electron Energy	-7561.73387432	Eh
Two Electron Energy	3320.42731942	Eh
Potential Energy	-2764.21215221	Eh
Kinetic Energy	1379.21478503	Eh
Virial Ratio	2.00419266
Dispersion correction	-0.026246869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.59916	31.28788	-2.31129
y	7.52800	-7.54795	-0.01996
z	-11.40279	9.17346	-2.22933
μ [Debye]			8.16243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99736719	Eh
Final Single Point Energy	-1385.02361406
CPCM Dielectric	-0.04848521	Eh
Nuclear Repulsion	2856.30918772	Eh
Dispersion correction	-0.026246869	Eh

Report data

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