picarbutrazox_E_CONF100_water

Title:	picarbutrazox_E_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401249
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_CONF100_water
O	-4.627067	1.155653	-2.596172
O	2.776776	-0.446309	-0.757769
O	-3.926376	2.830285	-1.246512
N	-2.510824	1.225012	-2.046534
N	-0.304850	0.766511	-1.852774
N	0.450382	-2.642159	1.941960
N	2.020084	-1.236552	0.032139
N	2.242357	-3.079045	3.035362
N	0.138009	-3.473357	2.921994
N	1.211017	-3.722200	3.565252
C	-6.041801	1.520795	-2.629380
C	-6.236323	2.892865	-3.258228
C	-6.642096	0.450400	-3.528985
C	-6.654807	1.432746	-1.239448
C	-3.723293	1.831713	-1.903397
C	-1.293698	1.570050	-1.472981
C	0.914706	0.966623	-1.372883
C	2.567520	-1.552229	1.139895
C	3.911090	-1.147788	1.604063
C	1.989939	0.026927	-1.843591
C	-1.101767	2.624190	-0.581439
C	1.767076	-2.400221	2.015072
C	1.211893	1.987736	-0.482035
C	0.177254	2.820004	-0.090961
C	4.037539	-0.440078	2.796515
C	5.047808	-1.462615	0.864129
C	5.289369	-0.042781	3.240420
C	6.299170	-1.075211	1.319130
C	6.422093	-0.362578	2.504084
C	-0.571753	-2.147461	1.041844
H	-7.299076	3.043068	-3.451357
H	-5.715424	2.964479	-4.214304
H	-5.903464	3.707224	-2.617900
H	-6.207753	0.479327	-4.529326
H	-6.493261	-0.548198	-3.115604
H	-7.714627	0.614366	-3.626796
H	-6.313097	2.219725	-0.570700
H	-6.445241	0.466729	-0.777523
H	-7.737659	1.527131	-1.326420
H	-2.470954	0.406351	-2.638622
H	1.554578	-0.805283	-2.400070
H	2.696770	0.542849	-2.495119
H	-1.906141	3.268425	-0.271140
H	2.216676	2.130820	-0.108530
H	0.361182	3.630324	0.601956
H	3.156769	-0.192387	3.375169
H	4.961699	-2.026423	-0.055238
H	5.379519	0.512773	4.164160
H	7.180048	-1.331025	0.745812
H	7.399765	-0.059584	2.855052
H	-0.540573	-1.062360	1.002251
H	-0.432618	-2.551656	0.044071
H	-1.532843	-2.466191	1.431955

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	1.324312
O1	C11	1.461473
O2	N7	1.349452
O2	C20	1.421997
O3	C15	1.212389
N4	H40	1.011120
N4	C16	1.389032
N4	C15	1.363325
N5	C16	1.329563
N5	C17	1.325767
N6	N9	1.322473
N6	C22	1.340732
N6	C30	1.449032
N7	C18	1.275328
N8	N10	1.325931
N8	C22	1.314415
N9	N10	1.275559
C11	C14	1.521657
C11	C12	1.521797
C11	C13	1.521640
C12	H33	1.088116
C12	H31	1.090552
C12	H32	1.091121
C13	H34	1.090950
C13	H36	1.089392
C13	H35	1.090978
C14	H37	1.087808
C14	H39	1.090432
C14	H38	1.091092
C16	C21	1.393878
C17	C20	1.503569
C17	C23	1.387300
C18	C19	1.477906
C18	C22	1.457990
C19	C25	1.392402
C19	C26	1.392389
C20	H42	1.090997
C20	H41	1.091687
C21	H43	1.076263
C21	C24	1.383765
C23	C24	1.384228
C23	H44	1.081466
C24	H45	1.081934
C25	C27	1.386353
C25	H46	1.082565
C26	H47	1.081910
C26	C28	1.386728
C27	H48	1.081694
C27	C29	1.388353
C28	H49	1.081703
C28	C29	1.388190
C29	H50	1.082047
C30	H51	1.086271
C30	H53	1.085113
C30	H52	1.085487

Solvation input


CPCM Dielectric	-0.04709255Eh
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	-1384.99767760	Eh
Nuclear Repulsion	2789.85930018	Eh
Electronic Energy	-4174.85697778	Eh
One Electron Energy	-7429.03700375	Eh
Two Electron Energy	3254.18002598	Eh
Potential Energy	-2764.22999370	Eh
Kinetic Energy	1379.23231610	Eh
Virial Ratio	2.00418012
Dispersion correction	-0.025508544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.40995	29.66705	-0.74289
y	14.04446	-12.29763	1.74682
z	-16.47678	13.89165	-2.58512
μ [Debye]			8.15206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9976776	Eh
Final Single Point Energy	-1385.02318614
CPCM Dielectric	-0.04709255	Eh
Nuclear Repulsion	2789.85930018	Eh
Dispersion correction	-0.025508544	Eh

Report data

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