mesotrione_CONF6_water

Title:	mesotrione_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376868
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13NO7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
mesotrione_CONF6_water
S	-4.294624	0.369620	-0.185495
O	1.157439	1.178226	1.333514
O	4.317436	-0.801136	-1.510751
O	1.912604	-1.457968	-1.700968
O	-4.799338	0.832485	-1.476373
O	-4.922728	-0.790524	0.443175
O	-0.619253	-2.570150	2.089167
O	1.258367	-2.110205	1.186008
N	0.058393	-1.986026	1.280583
C	2.638043	0.194245	-0.194122
C	4.543907	2.181535	0.548813
C	3.410638	1.899040	1.517082
C	5.060026	0.883562	-0.044997
C	2.296509	1.098525	0.898709
C	3.958305	0.062030	-0.608846
C	1.637585	-0.627557	-0.830800
C	0.173931	-0.395693	-0.582380
C	-0.590678	-1.069653	0.362782
C	-2.556019	0.035608	-0.365715
C	-0.469081	0.480323	-1.445243
C	-1.952854	-0.868892	0.487959
C	-1.830763	0.704674	-1.339945
C	-4.332065	1.719019	0.961061
H	4.198646	2.841242	-0.250042
H	5.354074	2.698370	1.061412
H	2.992655	2.817237	1.931097
H	3.787015	1.313582	2.364512
H	5.549179	0.281199	0.729821
H	5.806398	1.058491	-0.821095
H	0.099037	1.004936	-2.201533
H	-2.522016	-1.395493	1.241586
H	-2.307390	1.400492	-2.016936
H	-5.377406	1.978677	1.130396
H	-3.869624	1.412353	1.897065
H	-3.801810	2.570579	0.539801
H	3.501712	-1.301464	-1.804218

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O6	1.461395
S1	C19	1.779548
S1	O5	1.461282
S1	C23	1.771121
O2	C14	1.221838
O3	C15	1.299024
O3	H36	1.000928
O4	C16	1.233860
O7	N9	1.205908
O8	N9	1.210084
N9	C18	1.450307
C10	C15	1.390169
C10	C16	1.442787
C10	C14	1.458988
C11	C13	1.517802
C11	H25	1.089150
C11	H24	1.092057
C11	C12	1.517118
C12	H27	1.096612
C12	H26	1.090506
C12	C14	1.504823
C13	H29	1.090871
C13	C15	1.485473
C13	H28	1.096565
C16	C17	1.502583
C17	C20	1.387588
C17	C18	1.390029
C18	C21	1.382569
C19	C21	1.382276
C19	C22	1.386640
C20	C22	1.384052
C20	H30	1.081643
C21	H31	1.081299
C22	H32	1.081505
C23	H35	1.088019
C23	H34	1.088117
C23	H33	1.090337

Solvation input


CPCM Dielectric	-0.05670708Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1520.88856459	Eh
Nuclear Repulsion	2167.20902226	Eh
Electronic Energy	-3688.09758685	Eh
One Electron Energy	-6391.18214571	Eh
Two Electron Energy	2703.08455886	Eh
Potential Energy	-3036.48362032	Eh
Kinetic Energy	1515.59505573	Eh
Virial Ratio	2.00349269
Dispersion correction	-0.019189758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.91592	-9.51932	3.39660
y	16.08641	-12.53332	3.55309
z	3.07783	-3.01374	0.06409
μ [Debye]			12.49506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.88856459	Eh
Final Single Point Energy	-1520.90775435
CPCM Dielectric	-0.05670708	Eh
Nuclear Repulsion	2167.20902226	Eh
Dispersion correction	-0.019189758	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License