picarbutrazox_Z_CONF87_water

Title:	picarbutrazox_Z_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400754
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_CONF87_water
O	-5.263818	-0.495761	0.253387
O	1.869259	-1.605790	0.836682
O	-4.548509	-0.024283	-1.842657
N	-3.203192	-1.000396	-0.275157
N	-1.078054	-1.768841	-0.215510
N	1.920380	1.008782	2.291974
N	2.711419	-0.992543	-0.025867
N	3.873020	0.350889	2.877064
N	2.056236	1.255925	3.583328
N	3.221447	0.862739	3.918918
C	-6.623626	0.018171	0.109987
C	-7.234002	-0.258352	1.476155
C	-6.608517	1.515971	-0.157283
C	-7.383672	-0.751301	-0.960602
C	-4.372064	-0.461115	-0.725711
C	-2.021808	-1.220277	-0.970344
C	0.102811	-2.055155	-0.754068
C	3.303486	0.020926	0.472604
C	4.231719	0.786863	-0.375234
C	1.137730	-2.634224	0.166685
C	-1.822605	-0.920068	-2.319420
C	3.050074	0.444205	1.860655
C	0.393830	-1.810756	-2.086142
C	-0.593174	-1.229004	-2.867758
C	4.289678	0.543123	-1.751645
C	5.054468	1.772474	0.168550
C	5.154251	1.263310	-2.554718
C	5.923780	2.489478	-0.641900
C	5.977999	2.238514	-2.003553
C	0.685896	1.282702	1.589892
H	-7.240927	-1.325662	1.702247
H	-8.265103	0.092691	1.494646
H	-6.691585	0.258724	2.269089
H	-7.628142	1.895722	-0.092291
H	-6.012733	2.042050	0.589936
H	-6.229469	1.768254	-1.145047
H	-8.438002	-0.479762	-0.906451
H	-7.312740	-1.827260	-0.795588
H	-7.041726	-0.530229	-1.968927
H	-3.180082	-1.313050	0.686099
H	0.666966	-3.205577	0.964883
H	1.825910	-3.286974	-0.373037
H	-2.592378	-0.472328	-2.924075
H	1.359007	-2.068888	-2.498152
H	-0.408526	-1.017382	-3.912488
H	3.647557	-0.204728	-2.196338
H	5.033066	1.988943	1.227691
H	5.184182	1.066987	-3.618268
H	6.558497	3.247189	-0.202548
H	6.653710	2.800317	-2.634565
H	-0.064429	0.540914	1.848429
H	0.331252	2.270984	1.866257
H	0.867456	1.262492	0.519975

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	1.460742
O1	C15	1.324786
O2	N7	1.352515
O2	C20	1.428883
O3	C15	1.212239
N4	H40	1.011088
N4	C16	1.388273
N4	C15	1.363849
N5	C17	1.329083
N5	C16	1.327166
N6	N9	1.321791
N6	C30	1.446341
N6	C22	1.334538
N7	C18	1.275200
N8	N10	1.331164
N8	C22	1.311120
N9	N10	1.274728
C11	C12	1.521657
C11	C13	1.521534
C11	C14	1.521814
C12	H33	1.091022
C12	H32	1.089377
C12	H31	1.091016
C13	H36	1.087659
C13	H34	1.089986
C13	H35	1.090896
C14	H37	1.090081
C14	H38	1.090848
C14	H39	1.087437
C16	C21	1.396357
C17	C23	1.385223
C17	C20	1.501387
C18	C22	1.473115
C18	C19	1.472109
C19	C25	1.399027
C19	C26	1.394291
C20	H41	1.088661
C20	H42	1.091318
C21	C24	1.381165
C21	H43	1.076396
C23	H44	1.080718
C23	C24	1.386916
C24	H45	1.081822
C25	H46	1.081366
C25	C27	1.382419
C26	H47	1.081248
C26	C28	1.388030
C27	C29	1.390455
C27	H48	1.081932
C28	C29	1.385648
C28	H49	1.081675
C29	H50	1.081843
C30	H52	1.085749
C30	H53	1.085401
C30	H51	1.086314

Solvation input


CPCM Dielectric	-0.04596674Eh
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	-1384.99678890	Eh
Nuclear Repulsion	2800.74849883	Eh
Electronic Energy	-4185.74528773	Eh
One Electron Energy	-7450.49729740	Eh
Two Electron Energy	3264.75200967	Eh
Potential Energy	-2764.22552094	Eh
Kinetic Energy	1379.22873204	Eh
Virial Ratio	2.00418209
Dispersion correction	-0.025927314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.55410	34.42962	-2.12448
y	4.41837	-4.25358	0.16479
z	-9.41891	6.94924	-2.46967
μ [Debye]			8.29104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9967889	Eh
Final Single Point Energy	-1385.02271621
CPCM Dielectric	-0.04596674	Eh
Nuclear Repulsion	2800.74849883	Eh
Dispersion correction	-0.025927314	Eh

Report data

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