picarbutrazox_E_CONF288_water

Title:	picarbutrazox_E_CONF288_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401196
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_CONF288_water
O	-3.092246	2.035059	-0.145742
O	2.987255	-0.206662	-0.371285
O	-3.021984	2.236025	-2.400456
N	-1.203651	1.619670	-1.164536
N	0.892920	0.917627	-1.603334
N	0.695108	-3.665961	0.232328
N	2.233802	-1.317977	-0.244250
N	0.488789	-3.087420	2.286614
N	-0.066541	-4.564516	0.835687
N	-0.179577	-4.208809	2.054912
C	-4.501523	2.376305	0.031609
C	-4.689316	2.259158	1.536834
C	-4.769788	3.805090	-0.417047
C	-5.396567	1.371665	-0.679423
C	-2.504623	1.989062	-1.332056
C	-0.242215	1.359639	-2.132400
C	1.899724	0.589587	-2.394248
C	1.846816	-1.546896	0.948307
C	2.112015	-0.695661	2.130286
C	3.165098	0.100665	-1.738815
C	-0.411291	1.525573	-3.505047
C	1.039890	-2.743988	1.143193
C	1.830324	0.697141	-3.775716
C	0.654410	1.183556	-4.321259
C	2.903681	-1.174923	3.168879
C	1.560611	0.580129	2.210649
C	3.147541	-0.380361	4.279277
C	1.797705	1.366572	3.327936
C	2.593293	0.889669	4.361153
C	1.002304	-3.792477	-1.177451
H	-4.481162	1.247144	1.887589
H	-5.720316	2.495765	1.797351
H	-4.041472	2.951843	2.075997
H	-4.688624	3.933602	-1.493679
H	-5.784827	4.080232	-0.130953
H	-4.089721	4.504613	0.070262
H	-5.136644	0.348895	-0.402971
H	-5.360509	1.459157	-1.762921
H	-6.428742	1.542040	-0.372787
H	-0.895343	1.426303	-0.220464
H	3.565427	-0.759103	-2.282623
H	3.923520	0.884817	-1.760620
H	-1.327194	1.898303	-3.930675
H	2.666638	0.409184	-4.398462
H	0.555789	1.292351	-5.393234
H	3.332212	-2.167274	3.108865
H	0.934894	0.953657	1.409641
H	3.767679	-0.755717	5.082322
H	1.359567	2.353845	3.390584
H	2.777821	1.506084	5.231024
H	0.586715	-2.957694	-1.733757
H	2.076590	-3.830328	-1.328625
H	0.556046	-4.717371	-1.527311

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	1.324673
O1	C11	1.460809
O2	C20	1.412875
O2	N7	1.348648
O3	C15	1.212490
N4	C15	1.362733
N4	C16	1.388789
N4	H40	1.011789
N5	C17	1.321669
N5	C16	1.328088
N6	C30	1.448397
N6	C22	1.341113
N6	N9	1.323462
N7	C18	1.274502
N8	N10	1.325863
N8	C22	1.314941
N9	N10	1.275074
C11	C12	1.521411
C11	C13	1.521409
C11	C14	1.521832
C12	H32	1.089409
C12	H33	1.090968
C12	H31	1.091114
C13	H35	1.089889
C13	H34	1.087308
C13	H36	1.090547
C14	H37	1.090891
C14	H38	1.087623
C14	H39	1.090155
C16	C21	1.392940
C17	C20	1.506588
C17	C23	1.387385
C18	C22	1.456756
C18	C19	1.480542
C19	C25	1.391080
C19	C26	1.392173
C20	H42	1.091134
C20	H41	1.093248
C21	H43	1.076552
C21	C24	1.385242
C23	C24	1.384554
C23	H44	1.081736
C24	H45	1.081986
C25	C27	1.387004
C25	H46	1.082590
C26	H47	1.082894
C26	C28	1.386736
C27	H48	1.081825
C27	C29	1.388118
C28	C29	1.388501
C28	H49	1.081942
C29	H50	1.081986
C30	H51	1.085842
C30	H52	1.085531
C30	H53	1.084886

Solvation input


CPCM Dielectric	-0.05037622Eh
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	-1384.99506332	Eh
Nuclear Repulsion	2888.45170436	Eh
Electronic Energy	-4273.44676768	Eh
One Electron Energy	-7627.05878042	Eh
Two Electron Energy	3353.61201273	Eh
Potential Energy	-2764.23720932	Eh
Kinetic Energy	1379.24214600	Eh
Virial Ratio	2.00417107
Dispersion correction	-0.025888923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.76965	22.14058	1.37092
y	16.95790	-15.54387	1.41402
z	-2.77109	0.87066	-1.90044
μ [Debye]			6.95661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99506332	Eh
Final Single Point Energy	-1385.02095225
CPCM Dielectric	-0.05037622	Eh
Nuclear Repulsion	2888.45170436	Eh
Dispersion correction	-0.025888923	Eh

Report data

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