picarbutrazox_Z_CONF371_water

Title:	picarbutrazox_Z_CONF371_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400777
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_CONF371_water
O	-5.745231	-0.225897	1.736710
O	1.894756	-1.671357	-0.065740
O	-5.340752	0.623937	-0.322569
N	-3.757593	-0.512446	0.869915
N	-1.609734	-1.132331	0.530956
N	5.038378	-1.223560	-1.547715
N	2.325897	-0.475010	0.406381
N	3.263936	-0.715727	-2.633039
N	5.187425	-1.661272	-2.785908
N	4.124376	-1.353558	-3.420635
C	-7.132915	0.218483	1.858259
C	-7.533960	-0.302615	3.230489
C	-7.218680	1.737589	1.835549
C	-8.002226	-0.423017	0.786706
C	-4.997158	0.020991	0.671467
C	-2.659005	-0.498731	0.020414
C	-0.486516	-1.206781	-0.171300
C	3.312871	0.003277	-0.244335
C	3.948608	1.237891	0.237717
C	0.626052	-1.984559	0.477796
C	-2.628421	0.109439	-1.234393
C	3.842687	-0.637719	-1.458957
C	-0.353321	-0.645027	-1.431619
C	-1.450930	0.021704	-1.952866
C	4.619769	2.074923	-0.653608
C	3.889194	1.587341	1.588422
C	5.210101	3.246429	-0.203888
C	4.481377	2.757174	2.031981
C	5.143155	3.590717	1.138237
C	6.069876	-1.361792	-0.541166
H	-7.459026	-1.389745	3.283357
H	-8.568273	-0.029800	3.436940
H	-6.912400	0.125535	4.018304
H	-6.986408	2.161576	0.861134
H	-8.236310	2.037102	2.087505
H	-6.552198	2.180470	2.577057
H	-9.047816	-0.206185	1.006740
H	-7.885422	-1.507661	0.782674
H	-7.794687	-0.046093	-0.212338
H	-3.595439	-0.994827	1.743611
H	0.618625	-1.831519	1.559503
H	0.489924	-3.051911	0.291613
H	-3.477703	0.630203	-1.641858
H	0.565092	-0.719416	-1.996095
H	-1.391690	0.478915	-2.931724
H	4.672883	1.829395	-1.706958
H	3.394351	0.934659	2.294880
H	5.722545	3.889731	-0.906519
H	4.435837	3.013972	3.081934
H	5.610410	4.501199	1.489350
H	6.562317	-0.406621	-0.374724
H	5.629845	-1.715404	0.386952
H	6.796094	-2.087505	-0.892010

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	1.462161
O1	C15	1.324881
O2	N7	1.356476
O2	C20	1.415322
O3	C15	1.212315
N4	H40	1.011103
N4	C16	1.388789
N4	C15	1.363986
N5	C17	1.326772
N5	C16	1.327807
N6	N9	1.321714
N6	C22	1.334453
N6	C30	1.447839
N7	C18	1.275268
N8	N10	1.329471
N8	C22	1.311300
N9	N10	1.275790
C11	C13	1.521695
C11	C14	1.521660
C11	C12	1.521642
C12	H32	1.089428
C12	H31	1.090991
C12	H33	1.091010
C13	H34	1.087750
C13	H35	1.090303
C13	H36	1.090952
C14	H37	1.090270
C14	H39	1.087765
C14	H38	1.090923
C16	C21	1.394757
C17	C23	1.386258
C17	C20	1.504683
C18	C19	1.469969
C18	C22	1.472035
C19	C25	1.394826
C19	C26	1.396442
C20	H42	1.091987
C20	H41	1.092505
C21	C24	1.382167
C21	H43	1.076338
C23	C24	1.385992
C23	H44	1.080578
C24	H45	1.081995
C25	H46	1.082890
C25	C27	1.386783
C26	H47	1.081641
C26	C28	1.384173
C27	C29	1.387197
C27	H48	1.081724
C28	C29	1.389792
C28	H49	1.081860
C29	H50	1.081936
C30	H51	1.087452
C30	H53	1.084962
C30	H52	1.086311

Solvation input


CPCM Dielectric	-0.04708847Eh
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	-1384.99778918	Eh
Nuclear Repulsion	2735.61079456	Eh
Electronic Energy	-4120.60858374	Eh
One Electron Energy	-7321.40492111	Eh
Two Electron Energy	3200.79633737	Eh
Potential Energy	-2764.20867919	Eh
Kinetic Energy	1379.21089001	Eh
Virial Ratio	2.00419580
Dispersion correction	-0.025039097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.79877	32.86912	1.07035
y	7.09463	-6.61270	0.48193
z	17.52549	-14.26274	3.26275
μ [Debye]			8.81364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99778918	Eh
Final Single Point Energy	-1385.02282828
CPCM Dielectric	-0.04708847	Eh
Nuclear Repulsion	2735.61079456	Eh
Dispersion correction	-0.025039097	Eh

Report data

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