picarbutrazox_E_CONF473_water

Title:	picarbutrazox_E_CONF473_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401125
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_CONF473_water
O	-4.949655	1.057270	-0.865346
O	1.341607	-2.113202	-0.173016
O	-3.684287	2.385772	-2.189259
N	-2.928327	0.388697	-1.379473
N	-1.010146	-0.797610	-1.548692
N	4.604449	0.498056	0.148724
N	2.441967	-1.336873	-0.138516
N	4.813277	-0.132318	2.187834
N	5.690556	1.069098	0.643715
N	5.801566	0.686737	1.855335
C	-6.139952	1.905929	-0.838123
C	-6.719565	2.074746	-2.235373
C	-7.104235	1.106208	0.024887
C	-5.837239	3.240033	-0.171789
C	-3.853377	1.378891	-1.535686
C	-1.658069	0.293249	-1.933547
C	0.213041	-1.028824	-2.017101
C	2.863902	-1.083044	1.038584
C	2.272902	-1.563967	2.305869
C	0.890508	-2.271835	-1.518279
C	-1.102121	1.223166	-2.816591
C	4.059681	-0.252933	1.116903
C	0.848957	-0.172993	-2.899475
C	0.168011	0.970230	-3.295010
C	2.142969	-2.927477	2.558016
C	1.841222	-0.641498	3.255520
C	1.588465	-3.360969	3.752647
C	1.275923	-1.079523	4.443451
C	1.150712	-2.439173	4.694391
C	4.197111	0.750869	-1.218526
H	-7.697074	2.549888	-2.155287
H	-6.864451	1.108751	-2.720232
H	-6.106884	2.699049	-2.880786
H	-7.325375	0.134233	-0.418255
H	-6.706509	0.947085	1.028166
H	-8.043490	1.649417	0.121539
H	-5.188489	3.877992	-0.766103
H	-5.381105	3.095794	0.807835
H	-6.772600	3.777785	-0.021124
H	-3.180927	-0.392621	-0.789463
H	0.187091	-3.102851	-1.479422
H	1.724118	-2.553150	-2.164204
H	-1.633045	2.106340	-3.127268
H	1.842096	-0.392483	-3.266594
H	0.625610	1.668813	-3.982842
H	2.489150	-3.652142	1.832757
H	1.941726	0.419625	3.064713
H	1.497279	-4.421423	3.946693
H	0.937595	-0.357689	5.174695
H	0.714540	-2.780481	5.623965
H	3.158183	1.064637	-1.246683
H	4.824180	1.547419	-1.604712
H	4.325954	-0.138860	-1.826939

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	1.324621
O1	C11	1.462112
O2	N7	1.347097
O2	C20	1.427721
O3	C15	1.212253
N4	C15	1.364040
N4	H40	1.011126
N4	C16	1.389123
N5	C17	1.330058
N5	C16	1.325855
N6	N9	1.323153
N6	C30	1.448865
N6	C22	1.340943
N7	C18	1.275940
N8	C22	1.315047
N8	N10	1.325942
N9	N10	1.275361
C11	C14	1.521667
C11	C12	1.522090
C11	C13	1.521243
C12	H31	1.089815
C12	H33	1.087056
C12	H32	1.090517
C13	H35	1.090906
C13	H34	1.090877
C13	H36	1.089320
C14	H37	1.086774
C14	H38	1.090196
C14	H39	1.089393
C16	C21	1.397709
C17	C20	1.500953
C17	C23	1.383987
C18	C19	1.478709
C18	C22	1.457774
C19	C26	1.392528
C19	C25	1.392702
C20	H42	1.091450
C20	H41	1.089446
C21	C24	1.380615
C21	H43	1.076288
C23	H44	1.081331
C23	C24	1.388198
C24	H45	1.081909
C25	C27	1.386554
C25	H46	1.082119
C26	C28	1.386582
C26	H47	1.082816
C27	C29	1.388603
C27	H48	1.081911
C28	C29	1.388271
C28	H49	1.081771
C29	H50	1.082056
C30	H53	1.085534
C30	H51	1.085640
C30	H52	1.084826

Solvation input


CPCM Dielectric	-0.05061117Eh
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	-1384.99803504	Eh
Nuclear Repulsion	2781.64650198	Eh
Electronic Energy	-4166.64453702	Eh
One Electron Energy	-7413.06269994	Eh
Two Electron Energy	3246.41816292	Eh
Potential Energy	-2764.22744187	Eh
Kinetic Energy	1379.22940683	Eh
Virial Ratio	2.00418250
Dispersion correction	-0.024943260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.51193	35.72667	-2.78526
y	8.91789	-9.70626	-0.78837
z	-6.40024	4.44429	-1.95595
μ [Debye]			8.87992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99803504	Eh
Final Single Point Energy	-1385.0229783
CPCM Dielectric	-0.05061117	Eh
Nuclear Repulsion	2781.64650198	Eh
Dispersion correction	-0.024943260	Eh

Report data

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