tembotrione_CONF99_octanol

Title:	tembotrione_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376242
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16ClF3O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tembotrione_CONF99_octanol
Cl	0.993301	-0.927432	-1.758360
S	-3.099285	1.687534	0.860444
F	-4.237340	-2.560210	-1.543858
F	-3.928925	-3.254217	0.466948
F	-3.689876	-4.614686	-1.192439
O	5.426554	1.552318	-1.219660
O	2.287416	-0.421429	1.652467
O	3.008992	1.685922	-1.766025
O	-1.671061	-1.813082	-0.267109
O	-3.155484	2.899988	1.672531
O	-3.948368	1.625391	-0.327000
C	3.758436	0.809572	0.273260
C	5.758794	0.798705	2.305751
C	6.188150	0.675869	0.849185
C	4.435543	0.127663	2.525698
C	5.079998	1.039196	-0.076844
C	3.505623	0.154353	1.565260
C	2.744115	1.234113	-0.640987
C	1.301139	1.253070	-0.242555
C	-0.977412	0.414372	-0.473996
C	-1.385805	1.442881	0.383238
C	0.385855	0.344754	-0.754999
C	0.855858	2.256418	0.598769
C	-0.486251	2.354615	0.913697
C	-1.895052	-0.641057	-1.031999
C	-3.463502	0.310960	1.921227
C	-1.991631	-3.024329	-0.881842
C	-3.469244	-3.357236	-0.785830
H	5.717181	1.857411	2.588863
H	6.522479	0.347008	2.938758
H	6.462291	-0.363316	0.626970
H	7.064715	1.288144	0.632795
H	4.241215	-0.373172	3.467707
H	1.558359	2.967788	1.013468
H	-0.817549	3.140868	1.576422
H	-2.936531	-0.328728	-0.993969
H	-1.661969	-0.807370	-2.089385
H	-2.798053	0.336469	2.782579
H	-3.353058	-0.633670	1.393086
H	-4.497662	0.425436	2.250707
H	-1.695868	-3.054445	-1.937621
H	-1.437358	-3.808776	-0.360405
H	4.581084	1.708195	-1.743328
H	2.159002	-0.787983	2.535660

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.730370
S2	C21	1.795437
S2	O11	1.461105
S2	O10	1.460373
S2	C26	1.775632
F3	C28	1.341577
F4	C28	1.338422
F5	C28	1.339847
O6	C16	1.299778
O6	H43	1.006651
O7	C17	1.350244
O7	H44	0.964822
O8	C18	1.240968
O9	C27	1.395629
O9	C25	1.417347
C12	C16	1.386299
C12	C18	1.430010
C12	C17	1.470541
C13	C15	1.499889
C13	H30	1.089928
C13	C14	1.523489
C13	H29	1.096696
C14	H31	1.097469
C14	C16	1.489140
C14	H32	1.090904
C15	H33	1.084426
C15	C17	1.337126
C18	C19	1.497093
C19	C22	1.387581
C19	C23	1.383043
C20	C22	1.393666
C20	C21	1.399809
C20	C25	1.505776
C21	C24	1.386306
C23	H34	1.082372
C23	C24	1.382056
C24	H35	1.080350
C25	H36	1.087968
C25	H37	1.095469
C26	H40	1.091398
C26	H38	1.088761
C26	H39	1.087868
C27	H42	1.092919
C27	C28	1.517691
C27	H41	1.096837

Solvation input


CPCM Dielectric	-0.04443936Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2266.90727158	Eh
Nuclear Repulsion	3201.26403652	Eh
Electronic Energy	-5468.17130810	Eh
One Electron Energy	-9489.20996718	Eh
Two Electron Energy	4021.03865908	Eh
Potential Energy	-4526.79664864	Eh
Kinetic Energy	2259.88937705	Eh
Virial Ratio	2.00310542
Dispersion correction	-0.025820247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.56333	-24.69424	2.86909
y	13.03736	-14.83738	-1.80002
z	17.95300	-15.69184	2.26115
μ [Debye]			10.35126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90727158	Eh
Final Single Point Energy	-2266.93309183
CPCM Dielectric	-0.04443936	Eh
Nuclear Repulsion	3201.26403652	Eh
Dispersion correction	-0.025820247	Eh

Report data

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