picarbutrazox_E_CONF133_water

Title:	picarbutrazox_E_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401246
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_CONF133_water
O	-4.774683	1.864230	-1.521753
O	2.473071	1.101679	1.039742
O	-3.596271	0.975097	-3.238583
N	-2.597223	1.780607	-1.348461
N	-0.486084	1.921551	-0.556821
N	0.351779	-2.450620	1.578681
N	1.747304	-0.015451	1.242002
N	2.167992	-3.398523	2.212576
N	0.079457	-3.716930	1.850027
N	1.166206	-4.267122	2.227176
C	-6.107834	1.687873	-2.091813
C	-7.013366	2.274116	-1.018691
C	-6.256198	2.481271	-3.381731
C	-6.421384	0.211076	-2.281175
C	-3.665938	1.490502	-2.143345
C	-1.249478	1.533100	-1.573492
C	0.824411	1.736083	-0.618810
C	2.423532	-1.028390	1.618302
C	3.885105	-1.061541	1.844188
C	1.616884	2.148554	0.591013
C	-0.724432	0.934014	-2.716701
C	1.659728	-2.255542	1.807943
C	1.448909	1.166414	-1.718824
C	0.647854	0.762041	-2.772844
C	4.386930	-1.349919	3.109688
C	4.762269	-0.787836	0.797804
C	5.756626	-1.358407	3.327431
C	6.130910	-0.803741	1.019032
C	6.629700	-1.085506	2.283601
C	-0.688626	-1.567484	1.090131
H	-8.053370	2.187923	-1.330853
H	-6.802072	3.331098	-0.850701
H	-6.904480	1.744688	-0.071020
H	-5.691372	2.061687	-4.210254
H	-7.306210	2.486079	-3.673112
H	-5.950475	3.518477	-3.241581
H	-6.261450	-0.346128	-1.357585
H	-5.835740	-0.251800	-3.071711
H	-7.472051	0.105279	-2.550128
H	-2.790858	2.210303	-0.454031
H	2.289522	2.975754	0.361760
H	0.943646	2.462713	1.391241
H	-1.346917	0.611480	-3.533592
H	2.522226	1.034824	-1.747301
H	1.089065	0.305667	-3.648850
H	3.709695	-1.560270	3.927082
H	4.379920	-0.574104	-0.191911
H	6.140443	-1.579867	4.314061
H	6.808201	-0.593914	0.202018
H	7.697980	-1.094196	2.454680
H	-0.831942	-0.733694	1.769734
H	-0.433812	-1.192940	0.102475
H	-1.604249	-2.146277	1.030032

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	1.460603
O1	C15	1.324902
O2	N7	1.347452
O2	C20	1.424907
O3	C15	1.212453
N4	H40	1.011009
N4	C15	1.363141
N4	C16	1.388638
N5	C16	1.329393
N5	C17	1.325005
N6	N9	1.323378
N6	C22	1.342143
N6	C30	1.449501
N7	C18	1.274728
N8	N10	1.325991
N8	C22	1.314711
N9	N10	1.275138
C11	C13	1.521638
C11	C12	1.521598
C11	C14	1.521546
C12	H31	1.089258
C12	H32	1.090906
C12	H33	1.090977
C13	H34	1.086982
C13	H35	1.089702
C13	H36	1.090369
C14	H39	1.089693
C14	H38	1.087281
C14	H37	1.090447
C16	C21	1.393379
C17	C23	1.387282
C17	C20	1.503934
C18	C19	1.479297
C18	C22	1.457828
C19	C26	1.392570
C19	C25	1.391575
C20	H42	1.091930
C20	H41	1.090531
C21	H43	1.076488
C21	C24	1.384159
C23	H44	1.081728
C23	C24	1.384256
C24	H45	1.081818
C25	C27	1.386921
C25	H46	1.082140
C26	H47	1.082316
C26	C28	1.386497
C27	H48	1.081572
C27	C29	1.387917
C28	C29	1.388279
C28	H49	1.081787
C29	H50	1.081927
C30	H51	1.085175
C30	H52	1.086590
C30	H53	1.084886

Solvation input


CPCM Dielectric	-0.04724764Eh
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	-1384.99607128	Eh
Nuclear Repulsion	2807.50637793	Eh
Electronic Energy	-4192.50244920	Eh
One Electron Energy	-7464.26324288	Eh
Two Electron Energy	3271.76079367	Eh
Potential Energy	-2764.23677175	Eh
Kinetic Energy	1379.24070047	Eh
Virial Ratio	2.00417285
Dispersion correction	-0.026260776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.04802	29.20531	-0.84271
y	14.16767	-11.04807	3.11960
z	-13.13199	12.41792	-0.71407
μ [Debye]			8.41176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99607128	Eh
Final Single Point Energy	-1385.02233205
CPCM Dielectric	-0.04724764	Eh
Nuclear Repulsion	2807.50637793	Eh
Dispersion correction	-0.026260776	Eh

Report data

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