mesotrione_CONF6_octanol

Title:	mesotrione_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376873
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_octanol
S	-4.302002	0.359561	-0.189706
O	1.161852	1.154266	1.345376
O	4.312010	-0.780113	-1.536208
O	1.911391	-1.431001	-1.730588
O	-4.804637	0.821588	-1.479392
O	-4.920685	-0.797569	0.448713
O	-0.580140	-2.461074	2.166526
O	1.268294	-2.100117	1.165250
N	0.078174	-1.936784	1.304536
C	2.638561	0.196071	-0.200391
C	4.552459	2.164877	0.575037
C	3.415782	1.873133	1.537126
C	5.062005	0.876873	-0.045697
C	2.298091	1.083594	0.907609
C	3.955775	0.066462	-0.619863
C	1.635727	-0.617109	-0.847577
C	0.170770	-0.391376	-0.596127
C	-0.584467	-1.046909	0.369044
C	-2.559855	0.035196	-0.369426
C	-0.481484	0.464648	-1.471524
C	-1.946367	-0.849149	0.498619
C	-1.843341	0.687361	-1.361042
C	-4.343118	1.713836	0.954993
H	4.213034	2.843366	-0.211114
H	5.367203	2.667105	1.096456
H	2.999201	2.788252	1.960441
H	3.787194	1.277973	2.379721
H	5.557551	0.258628	0.712218
H	5.803504	1.066596	-0.823121
H	0.079424	0.977071	-2.241754
H	-2.510426	-1.366693	1.262667
H	-2.329129	1.366222	-2.049352
H	-5.390475	1.965767	1.126417
H	-3.878077	1.414579	1.892355
H	-3.821715	2.570305	0.531985
H	3.493901	-1.274259	-1.837388

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	1.459211
S1	C19	1.781176
S1	O5	1.459247
S1	C23	1.773721
O2	C14	1.219702
O3	C15	1.297413
O3	H36	1.002094
O4	C16	1.232120
O7	N9	1.204693
O8	N9	1.209324
N9	C18	1.451246
C10	C15	1.388455
C10	C16	1.444226
C10	C14	1.459891
C11	C13	1.517861
C11	H25	1.089917
C11	H24	1.092515
C11	C12	1.517486
C12	H27	1.096416
C12	H26	1.090953
C12	C14	1.506286
C13	H29	1.090965
C13	C15	1.486667
C13	H28	1.096462
C16	C17	1.503423
C17	C20	1.387275
C17	C18	1.389842
C18	C21	1.382270
C19	C21	1.382728
C19	C22	1.386367
C20	C22	1.384363
C20	H30	1.081873
C21	H31	1.081565
C22	H32	1.081949
C23	H35	1.088272
C23	H34	1.088331
C23	H33	1.090785

Solvation input


CPCM Dielectric	-0.04592636Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1520.88812277	Eh
Nuclear Repulsion	2168.18679579	Eh
Electronic Energy	-3689.07491856	Eh
One Electron Energy	-6393.10516393	Eh
Two Electron Energy	2704.03024537	Eh
Potential Energy	-3036.49874189	Eh
Kinetic Energy	1515.61061912	Eh
Virial Ratio	2.00348210
Dispersion correction	-0.019197742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.86215	-9.69290	3.16925
y	15.90713	-12.56250	3.34462
z	3.07434	-3.01234	0.06200
μ [Debye]			11.71284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.88812277	Eh
Final Single Point Energy	-1520.90732051
CPCM Dielectric	-0.04592636	Eh
Nuclear Repulsion	2168.18679579	Eh
Dispersion correction	-0.019197742	Eh

Report data

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