picarbutrazox_E_CONF325_water

Title:	picarbutrazox_E_CONF325_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401187
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_CONF325_water
O	-4.541163	0.609000	-0.730980
O	1.729339	-2.062306	-0.427471
O	-3.563597	2.002031	-2.224581
N	-2.544868	0.103899	-1.461718
N	-0.546508	-0.902119	-1.770971
N	3.915236	1.366780	0.499183
N	2.420520	-0.935668	-0.168236
N	3.562265	0.988204	2.580108
N	4.479094	2.341666	1.193860
N	4.265338	2.101947	2.427601
C	-5.793888	1.344470	-0.575286
C	-5.540284	2.713298	0.038196
C	-6.542108	1.432237	-1.897851
C	-6.573466	0.475723	0.400494
C	-3.565418	1.005193	-1.534751
C	-1.325832	0.109455	-2.125906
C	0.656304	-1.022781	-2.322337
C	2.588440	-0.690006	1.071701
C	2.071203	-1.493993	2.201005
C	1.499007	-2.163776	-1.830243
C	-0.937322	1.057640	-3.075852
C	3.343085	0.521501	1.370461
C	1.135513	-0.138107	-3.271401
C	0.311305	0.913515	-3.647632
C	2.951505	-2.036481	3.133301
C	0.701385	-1.708335	2.339207
C	2.465504	-2.786006	4.194252
C	0.219581	-2.452351	3.405285
C	1.100014	-2.992637	4.333442
C	3.977951	1.373736	-0.948564
H	-6.496536	3.165270	0.299920
H	-5.032317	3.395963	-0.638373
H	-4.954980	2.630079	0.954368
H	-7.549178	1.803384	-1.708099
H	-6.075335	2.108553	-2.609449
H	-6.637983	0.449408	-2.360850
H	-6.750975	-0.521039	-0.005827
H	-7.542749	0.930571	0.600913
H	-6.049911	0.373168	1.352124
H	-2.663051	-0.676085	-0.829086
H	0.984001	-3.115907	-1.959463
H	2.447208	-2.208508	-2.370376
H	-1.575857	1.875647	-3.362018
H	2.123560	-0.260753	-3.692920
H	0.644710	1.632475	-4.384145
H	4.017129	-1.877874	3.029508
H	0.007185	-1.283081	1.626064
H	3.155714	-3.207491	4.913092
H	-0.845879	-2.608413	3.510745
H	0.722033	-3.573927	5.164238
H	2.982951	1.474785	-1.372567
H	4.583629	2.224103	-1.243641
H	4.436314	0.460120	-1.313987

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	1.324800
O1	C11	1.460985
O2	N7	1.346940
O2	C20	1.425173
O3	C15	1.212252
N4	C16	1.388245
N4	H40	1.011220
N4	C15	1.363520
N5	C16	1.325370
N5	C17	1.328654
N6	N9	1.323221
N6	C22	1.342005
N6	C30	1.449121
N7	C18	1.275143
N8	N10	1.325893
N8	C22	1.314951
N9	N10	1.274862
C11	C12	1.521304
C11	C13	1.522076
C11	C14	1.521384
C12	H32	1.087110
C12	H33	1.090357
C12	H31	1.089585
C13	H34	1.089929
C13	H35	1.087038
C13	H36	1.090648
C14	H38	1.089295
C14	H39	1.090975
C14	H37	1.090936
C16	C21	1.397280
C17	C20	1.501391
C17	C23	1.383117
C18	C22	1.458251
C18	C19	1.479614
C19	C26	1.393357
C19	C25	1.392265
C20	H41	1.090175
C20	H42	1.092167
C21	H43	1.076454
C21	C24	1.380860
C23	H44	1.081183
C23	C24	1.388084
C24	H45	1.081903
C25	H46	1.082351
C25	C27	1.386940
C26	H47	1.082279
C26	C28	1.386440
C27	C29	1.388032
C27	H48	1.082021
C28	H49	1.081981
C28	C29	1.388721
C29	H50	1.082123
C30	H52	1.084915
C30	H53	1.085507
C30	H51	1.086285

Solvation input


CPCM Dielectric	-0.04973645Eh
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	-1384.99706592	Eh
Nuclear Repulsion	2830.85656083	Eh
Electronic Energy	-4215.85362675	Eh
One Electron Energy	-7511.59077387	Eh
Two Electron Energy	3295.73714712	Eh
Potential Energy	-2764.23638436	Eh
Kinetic Energy	1379.23931844	Eh
Virial Ratio	2.00417458
Dispersion correction	-0.025629570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.44134	32.07345	-1.36789
y	2.79580	-4.59770	-1.80190
z	-6.07563	3.77463	-2.30100
μ [Debye]			8.20201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99706592	Eh
Final Single Point Energy	-1385.02269549
CPCM Dielectric	-0.04973645	Eh
Nuclear Repulsion	2830.85656083	Eh
Dispersion correction	-0.025629570	Eh

Report data

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