picarbutrazox_Z_CONF60_water

Title:	picarbutrazox_Z_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400769
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_CONF60_water
O	-5.019754	-0.240720	0.178679
O	1.809832	-1.654121	-1.199340
O	-4.154564	-0.211852	2.269627
N	-2.971655	-0.955979	0.462076
N	-0.925356	-1.863088	0.131837
N	1.469028	1.104475	-2.329482
N	2.692624	-1.057169	-0.366136
N	3.390395	0.712762	-3.190828
N	1.432717	1.502011	-3.589560
N	2.581158	1.266635	-4.090209
C	-6.338350	0.295508	0.510894
C	-7.070939	-0.619277	1.481810
C	-6.224037	1.718828	1.036210
C	-7.050079	0.293983	-0.834247
C	-4.072820	-0.442733	1.082397
C	-1.771593	-1.369870	1.026171
C	0.263766	-2.302857	0.531346
C	3.134096	0.057390	-0.800429
C	4.083707	0.809870	0.036086
C	1.198955	-2.768527	-0.546259
C	-1.464063	-1.297039	2.387130
C	2.685647	0.609323	-2.090190
C	0.656870	-2.289799	1.858516
C	-0.232254	-1.773682	2.790564
C	4.202093	0.510856	1.397103
C	4.869268	1.828065	-0.502074
C	5.092190	1.209149	2.192411
C	5.763828	2.522697	0.300119
C	5.879463	2.216827	1.647013
C	0.302807	1.174543	-1.474420
H	-8.110431	-0.297832	1.549815
H	-6.657681	-0.595644	2.487388
H	-7.069304	-1.651042	1.127745
H	-7.223831	2.144585	1.120649
H	-5.763482	1.773636	2.019905
H	-5.655792	2.347187	0.349420
H	-8.060222	0.684040	-0.713904
H	-7.129285	-0.714364	-1.243219
H	-6.534659	0.923122	-1.561281
H	-3.029189	-1.100124	-0.537187
H	1.966135	-3.433088	-0.144867
H	0.658553	-3.291988	-1.333460
H	-2.152950	-0.891958	3.108194
H	1.626999	-2.665023	2.152400
H	0.034129	-1.737208	3.838423
H	3.584559	-0.259976	1.838067
H	4.802814	2.081792	-1.551133
H	5.167006	0.971146	3.245191
H	6.371176	3.305309	-0.134369
H	6.573858	2.762384	2.271980
H	0.616137	1.189625	-0.435784
H	-0.235659	2.090718	-1.691034
H	-0.344418	0.320986	-1.650169

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	1.461712
O1	C15	1.324462
O2	N7	1.352739
O2	C20	1.428841
O3	C15	1.212231
N4	C16	1.389121
N4	H40	1.011244
N4	C15	1.364106
N5	C17	1.329291
N5	C16	1.326354
N6	C30	1.447796
N6	N9	1.321798
N6	C22	1.335140
N7	C18	1.275049
N8	C22	1.311020
N8	N10	1.330611
N9	N10	1.274742
C11	C13	1.521468
C11	C14	1.521829
C11	C12	1.521905
C12	H31	1.090181
C12	H33	1.090827
C12	H32	1.087441
C13	H36	1.090604
C13	H35	1.087553
C13	H34	1.089948
C14	H37	1.089503
C14	H39	1.090895
C14	H38	1.091007
C16	C21	1.397172
C17	C23	1.384226
C17	C20	1.500886
C18	C22	1.472827
C18	C19	1.472326
C19	C25	1.398496
C19	C26	1.394074
C20	H42	1.088913
C20	H41	1.091477
C21	C24	1.381051
C21	H43	1.076378
C23	H44	1.080884
C23	C24	1.387671
C24	H45	1.081803
C25	H46	1.081656
C25	C27	1.382896
C26	H47	1.081350
C26	C28	1.387899
C27	H48	1.081937
C27	C29	1.390206
C28	C29	1.386020
C28	H49	1.081727
C29	H50	1.081851
C30	H51	1.084974
C30	H52	1.084548
C30	H53	1.085517

Solvation input


CPCM Dielectric	-0.04565174Eh
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	-1384.99612017	Eh
Nuclear Repulsion	2826.52819157	Eh
Electronic Energy	-4211.52431175	Eh
One Electron Energy	-7502.00829631	Eh
Two Electron Energy	3290.48398456	Eh
Potential Energy	-2764.22450696	Eh
Kinetic Energy	1379.22838678	Eh
Virial Ratio	2.00418186
Dispersion correction	-0.026498630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.35477	32.48361	-1.87116
y	4.48718	-4.66814	-0.18096
z	13.34607	-10.67090	2.67517
μ [Debye]			8.31076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99612017	Eh
Final Single Point Energy	-1385.0226188
CPCM Dielectric	-0.04565174	Eh
Nuclear Repulsion	2826.52819157	Eh
Dispersion correction	-0.026498630	Eh

Report data

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