picarbutrazox_Z_CONF96_water

Title:	picarbutrazox_Z_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400749
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_CONF96_water
O	-4.192564	0.384919	0.483899
O	1.894378	-1.964736	-1.092909
O	-3.763057	-0.493656	2.523792
N	-2.436861	-0.902920	0.709416
N	-0.519159	-2.043092	0.342894
N	1.250879	0.524550	-2.802655
N	2.478837	-1.051777	-0.282625
N	3.297319	0.140376	-3.305665
N	1.362000	0.605309	-4.117211
N	2.583838	0.379772	-4.403937
C	-5.404259	1.117543	0.846942
C	-5.808632	1.772394	-0.465964
C	-6.497711	0.163490	1.305207
C	-5.098339	2.186848	1.885252
C	-3.502795	-0.341836	1.349322
C	-1.451929	-1.731959	1.231984
C	0.501712	-2.809972	0.706726
C	2.752676	0.043448	-0.875237
C	3.369016	1.137692	-0.110419
C	1.525995	-3.116430	-0.350082
C	-1.424101	-2.212098	2.543594
C	2.453705	0.229526	-2.306716
C	0.630189	-3.324472	1.984610
C	-0.363218	-3.020026	2.904260
C	3.930750	2.233213	-0.764650
C	3.400513	1.094368	1.287190
C	4.525774	3.256381	-0.039444
C	3.991282	2.118477	2.004533
C	4.560223	3.202714	1.344980
C	-0.012016	0.694584	-2.114062
H	-6.715823	2.357175	-0.317084
H	-6.013949	1.028605	-1.237206
H	-5.033644	2.446827	-0.832907
H	-6.659647	-0.629303	0.573095
H	-6.291957	-0.291664	2.271887
H	-7.431803	0.719039	1.399245
H	-4.265916	2.816599	1.567353
H	-4.869375	1.776047	2.866489
H	-5.972552	2.829706	1.995690
H	-2.304784	-0.670120	-0.266432
H	2.406498	-3.587514	0.092794
H	1.115345	-3.802662	-1.092428
H	-2.189507	-1.970224	3.260341
H	1.480434	-3.936110	2.253244
H	-0.308444	-3.403898	3.914322
H	3.922871	2.297742	-1.844492
H	2.954590	0.263108	1.816051
H	4.962709	4.095969	-0.563430
H	4.003839	2.073332	3.085458
H	5.021547	4.001826	1.910157
H	-0.330802	-0.251511	-1.683555
H	0.093313	1.438418	-1.328556
H	-0.750530	1.034359	-2.832379

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	1.461760
O1	C15	1.323975
O2	C20	1.419118
O2	N7	1.353383
O3	C15	1.212504
N4	C15	1.364005
N4	C16	1.389415
N4	H40	1.011889
N5	C16	1.325649
N5	C17	1.327651
N6	C30	1.448439
N6	N9	1.321714
N6	C22	1.334086
N7	C18	1.275027
N8	N10	1.331378
N8	C22	1.310546
N9	N10	1.275134
C11	C13	1.521795
C11	C14	1.521541
C11	C12	1.521864
C12	H33	1.090923
C12	H31	1.089555
C12	H32	1.090959
C13	H36	1.090874
C13	H34	1.091207
C13	H35	1.088104
C14	H37	1.091134
C14	H38	1.088121
C14	H39	1.090739
C16	C21	1.397007
C17	C20	1.503301
C17	C23	1.383548
C18	C22	1.474158
C18	C19	1.470439
C19	C25	1.394177
C19	C26	1.398635
C20	H41	1.092403
C20	H42	1.091158
C21	C24	1.381412
C21	H43	1.076139
C23	H44	1.081287
C23	C24	1.387552
C24	H45	1.081935
C25	C27	1.388110
C25	H46	1.081797
C26	C28	1.382891
C26	H47	1.081450
C27	C29	1.385892
C27	H48	1.081842
C28	H49	1.081940
C28	C29	1.390782
C29	H50	1.082047
C30	H52	1.086924
C30	H53	1.084818
C30	H51	1.087224

Solvation input


CPCM Dielectric	-0.04825343Eh
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	-1384.99712304	Eh
Nuclear Repulsion	2861.55775015	Eh
Electronic Energy	-4246.55487319	Eh
One Electron Energy	-7572.28371807	Eh
Two Electron Energy	3325.72884488	Eh
Potential Energy	-2764.21174615	Eh
Kinetic Energy	1379.21462312	Eh
Virial Ratio	2.00419260
Dispersion correction	-0.026232966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.53400	29.45607	-2.07792
y	11.15041	-10.61175	0.53866
z	14.02227	-11.63701	2.38526
μ [Debye]			8.15651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99712304	Eh
Final Single Point Energy	-1385.023356
CPCM Dielectric	-0.04825343	Eh
Nuclear Repulsion	2861.55775015	Eh
Dispersion correction	-0.026232966	Eh

Report data

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