picarbutrazox_E_CONF148_water

Title:	picarbutrazox_E_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401242
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_CONF148_water
O	-4.503375	0.830126	-2.961170
O	2.770872	-0.509273	-0.512585
O	-3.923812	2.557269	-1.618537
N	-2.420189	0.982594	-2.307575
N	-0.229081	0.568008	-1.933921
N	0.195086	-1.619413	2.574356
N	1.910724	-0.915150	0.441123
N	1.903109	-2.070386	3.789991
N	-0.239679	-2.034263	3.753332
N	0.784692	-2.301292	4.463893
C	-5.922752	1.158625	-3.083730
C	-6.612680	1.086736	-1.729599
C	-6.111876	2.510747	-3.755672
C	-6.448213	0.055340	-3.990446
C	-3.657376	1.551370	-2.240803
C	-1.241568	1.397347	-1.700656
C	0.962317	0.833060	-1.417803
C	2.457086	-1.248955	1.543195
C	3.908698	-1.241190	1.829627
C	2.046471	-0.173133	-1.692022
C	-1.103377	2.545736	-0.923393
C	1.536759	-1.646044	2.601295
C	1.211672	1.961877	-0.650597
C	0.151097	2.816724	-0.404902
C	4.625520	-0.048143	1.788356
C	4.565979	-2.432584	2.123120
C	5.989368	-0.050463	2.039793
C	5.931839	-2.431258	2.364565
C	6.644937	-1.240973	2.323829
C	-0.746457	-1.209718	1.551554
H	-7.689801	1.167589	-1.879088
H	-6.317645	1.888205	-1.055966
H	-6.420265	0.130892	-1.239892
H	-5.556161	2.565538	-4.692890
H	-7.168330	2.640262	-3.992532
H	-5.814793	3.346009	-3.125398
H	-6.303738	-0.930578	-3.546180
H	-5.958635	0.070889	-4.965275
H	-7.516602	0.194182	-4.152581
H	-2.330492	0.129951	-2.843758
H	1.619850	-1.068400	-2.149196
H	2.797766	0.232783	-2.370873
H	-1.928136	3.208596	-0.726411
H	2.196647	2.163083	-0.251387
H	0.294923	3.704943	0.195935
H	4.120119	0.884440	1.572052
H	4.013800	-3.362822	2.154234
H	6.541231	0.879590	2.011057
H	6.437578	-3.361559	2.586570
H	7.710084	-1.240859	2.514259
H	-0.653755	-1.842991	0.675223
H	-1.743560	-1.312487	1.966595
H	-0.576278	-0.172848	1.273589

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	1.324702
O1	C11	1.462041
O2	N7	1.346904
O2	C20	1.424366
O3	C15	1.212450
N4	H40	1.011206
N4	C15	1.363303
N4	C16	1.389071
N5	C17	1.325164
N5	C16	1.329416
N6	C22	1.342208
N6	N9	1.323293
N6	C30	1.449302
N7	C18	1.274559
N8	C22	1.314259
N8	N10	1.326016
N9	N10	1.274966
C11	C12	1.521460
C11	C13	1.521679
C11	C14	1.521670
C12	H31	1.090447
C12	H32	1.087741
C12	H33	1.091089
C13	H36	1.087734
C13	H35	1.090400
C13	H34	1.090962
C14	H38	1.090972
C14	H39	1.089504
C14	H37	1.090999
C16	C21	1.393568
C17	C20	1.504331
C17	C23	1.387448
C18	C19	1.479622
C18	C22	1.457483
C19	C26	1.391968
C19	C25	1.392443
C20	H42	1.090894
C20	H41	1.092024
C21	H43	1.076296
C21	C24	1.384187
C23	H44	1.081678
C23	C24	1.384178
C24	H45	1.081954
C25	C27	1.386834
C25	H46	1.082557
C26	C28	1.387037
C26	H47	1.082226
C27	H48	1.081840
C27	C29	1.388438
C28	H49	1.081905
C28	C29	1.388145
C29	H50	1.082036
C30	H51	1.085166
C30	H52	1.084912
C30	H53	1.086888

Solvation input


CPCM Dielectric	-0.04700601Eh
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	-1384.99621940	Eh
Nuclear Repulsion	2798.49582319	Eh
Electronic Energy	-4183.49204258	Eh
One Electron Energy	-7446.24908759	Eh
Two Electron Energy	3262.75704501	Eh
Potential Energy	-2764.22525726	Eh
Kinetic Energy	1379.22903786	Eh
Virial Ratio	2.00418145
Dispersion correction	-0.026139345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.66286	28.27925	-0.38361
y	9.14898	-8.27981	0.86917
z	-21.02279	17.75432	-3.26847
μ [Debye]			8.65163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9962194	Eh
Final Single Point Energy	-1385.02235874
CPCM Dielectric	-0.04700601	Eh
Nuclear Repulsion	2798.49582319	Eh
Dispersion correction	-0.026139345	Eh

Report data

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