picarbutrazox_Z_CONF281_water

Title:	picarbutrazox_Z_CONF281_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400799
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_CONF281_water
O	-4.798556	1.087743	-0.115242
O	1.951106	-1.842645	-1.313900
O	-4.579942	-0.417580	1.561215
N	-3.137206	-0.332030	-0.208526
N	-1.280629	-1.453195	-0.846804
N	4.089994	-1.433693	0.762817
N	1.836101	-0.497007	-1.261617
N	5.206316	-0.760597	-0.936627
N	5.293619	-1.974730	0.834437
N	5.949018	-1.564865	-0.179810
C	-5.989674	1.768324	0.388595
C	-7.172369	0.813760	0.450932
C	-5.709980	2.431297	1.729385
C	-6.241980	2.832583	-0.669725
C	-4.219387	0.075877	0.514076
C	-2.226586	-1.341011	0.079019
C	-0.333465	-2.372376	-0.702988
C	2.866104	0.085253	-0.785565
C	2.857620	1.552563	-0.670119
C	0.730450	-2.432364	-1.761939
C	-2.271821	-2.161377	1.206604
C	4.040502	-0.685106	-0.341489
C	-0.289639	-3.235204	0.381322
C	-1.281074	-3.116589	1.342290
C	4.023774	2.257841	-0.376043
C	1.666497	2.263271	-0.851156
C	4.003081	3.642571	-0.279555
C	1.651077	3.642105	-0.749811
C	2.820339	4.339660	-0.466608
C	3.057080	-1.731056	1.731967
H	-7.317288	0.305975	-0.503785
H	-8.076442	1.387293	0.657496
H	-7.077039	0.063764	1.233201
H	-6.554468	3.070955	1.987549
H	-5.582662	1.718793	2.541313
H	-4.823010	3.064378	1.677150
H	-5.399713	3.520982	-0.752753
H	-7.122348	3.415046	-0.400223
H	-6.424189	2.387979	-1.649216
H	-2.940926	0.163918	-1.067667
H	0.994258	-3.465290	-1.986267
H	0.393471	-1.949254	-2.680120
H	-3.043676	-2.069869	1.951528
H	0.490018	-3.980441	0.464601
H	-1.290383	-3.772786	2.202354
H	4.962362	1.741405	-0.228433
H	0.746587	1.734770	-1.061536
H	4.919202	4.173642	-0.057798
H	0.720246	4.176148	-0.887547
H	2.804961	5.418628	-0.388452
H	2.547984	-2.655481	1.470410
H	3.513452	-1.831124	2.711807
H	2.342039	-0.914219	1.757740

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	1.461439
O1	C15	1.324896
O2	N7	1.351555
O2	C20	1.427763
O3	C15	1.212435
N4	C15	1.363693
N4	H40	1.011244
N4	C16	1.389228
N5	C17	1.327666
N5	C16	1.328370
N6	N9	1.321576
N6	C30	1.447269
N6	C22	1.335037
N7	C18	1.275366
N8	C22	1.311110
N8	N10	1.330874
N9	N10	1.275239
C11	C12	1.521133
C11	C14	1.521955
C11	C13	1.521670
C12	H31	1.091023
C12	H32	1.090393
C12	H33	1.087900
C13	H36	1.090979
C13	H35	1.087703
C13	H34	1.090399
C14	H38	1.089469
C14	H39	1.090997
C14	H37	1.090963
C16	C21	1.395168
C17	C23	1.386406
C17	C20	1.502295
C18	C19	1.471869
C18	C22	1.473047
C19	C26	1.398805
C19	C25	1.394207
C20	H42	1.090874
C20	H41	1.089428
C21	C24	1.382903
C21	H43	1.076590
C23	C24	1.385811
C23	H44	1.081748
C24	H45	1.081846
C25	H46	1.081408
C25	C27	1.388242
C26	C28	1.382639
C26	H47	1.081576
C27	C29	1.385569
C27	H48	1.081892
C28	C29	1.390669
C28	H49	1.081952
C29	H50	1.081904
C30	H52	1.085530
C30	H53	1.085896
C30	H51	1.087268

Solvation input


CPCM Dielectric	-0.04894989Eh
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	-1384.99705707	Eh
Nuclear Repulsion	2812.37587932	Eh
Electronic Energy	-4197.37293639	Eh
One Electron Energy	-7473.91886713	Eh
Two Electron Energy	3276.54593073	Eh
Potential Energy	-2764.20576024	Eh
Kinetic Energy	1379.20870316	Eh
Virial Ratio	2.00419687
Dispersion correction	-0.025706512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.40664	35.24899	-3.15765
y	15.28403	-14.42639	0.85764
z	7.31944	-6.23214	1.08729
μ [Debye]			8.76405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99705707	Eh
Final Single Point Energy	-1385.02276359
CPCM Dielectric	-0.04894989	Eh
Nuclear Repulsion	2812.37587932	Eh
Dispersion correction	-0.025706512	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License