tembotrione_CONF52_water

Title:	tembotrione_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376215
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_CONF52_water
Cl	1.064631	-0.904303	-1.666316
S	-3.188802	1.717909	0.765377
F	-2.267361	-4.113373	-0.182699
F	-2.910073	-3.334788	-2.082163
F	-4.339751	-4.260535	-0.769831
O	5.362776	1.429538	-1.299897
O	2.173440	-0.229827	1.742736
O	2.954933	1.793050	-1.748333
O	-2.412639	-1.380141	0.095125
O	-3.354527	3.141822	1.058364
O	-4.081053	1.146195	-0.240005
C	3.691985	0.833821	0.259754
C	5.785863	0.625980	2.196785
C	6.121081	0.449742	0.722711
C	4.409624	0.106365	2.487100
C	5.015886	0.938999	-0.145323
C	3.441437	0.216559	1.571999
C	2.685701	1.320725	-0.629120
C	1.237329	1.341307	-0.250028
C	-1.010222	0.416113	-0.490458
C	-1.467140	1.480241	0.302367
C	0.359677	0.382892	-0.742127
C	0.748322	2.373589	0.525191
C	-0.605203	2.445279	0.800749
C	-1.920314	-0.659026	-1.019830
C	-3.357263	0.833421	2.294339
C	-3.569056	-2.135255	-0.130359
C	-3.264399	-3.464077	-0.794457
H	5.875427	1.683215	2.472181
H	6.525311	0.092897	2.793684
H	6.252781	-0.615861	0.496816
H	7.051958	0.949899	0.454481
H	4.204696	-0.355004	3.446566
H	1.419597	3.125096	0.919150
H	-0.972343	3.259380	1.409091
H	-2.732272	-0.217492	-1.599275
H	-1.369720	-1.310479	-1.695798
H	-3.142506	-0.220308	2.145681
H	-4.386650	0.964377	2.630201
H	-2.673331	1.259077	3.026374
H	-4.016836	-2.339437	0.844487
H	-4.310628	-1.603386	-0.736156
H	4.514713	1.681519	-1.780127
H	2.072575	-0.580611	2.636708

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	1.734346
S2	O10	1.463159
S2	C21	1.798606
S2	O11	1.460740
S2	C26	1.774380
F3	C28	1.337878
F4	C28	1.341808
F5	C28	1.338407
O6	C16	1.301538
O6	H43	1.006641
O7	C17	1.355075
O7	H44	0.965613
O8	C18	1.244273
O9	C27	1.399407
O9	C25	1.416162
C12	C16	1.388475
C12	C18	1.428209
C12	C17	1.471657
C13	C15	1.499439
C13	H30	1.089610
C13	C14	1.521948
C13	H29	1.096180
C14	H31	1.097216
C14	C16	1.488056
C14	H32	1.090246
C15	H33	1.084173
C15	C17	1.336764
C18	C19	1.497303
C19	C22	1.389602
C19	C23	1.380470
C20	C22	1.393221
C20	C21	1.403465
C20	C25	1.504801
C21	C24	1.386585
C23	H34	1.081932
C23	C24	1.383149
C24	H35	1.080570
C25	H36	1.090864
C25	H37	1.088337
C26	H40	1.088495
C26	H39	1.090683
C26	H38	1.085617
C27	H42	1.095355
C27	H41	1.092027
C27	C28	1.516446

Solvation input


CPCM Dielectric	-0.05289958Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2266.90073157	Eh
Nuclear Repulsion	3202.62861020	Eh
Electronic Energy	-5469.52934178	Eh
One Electron Energy	-9492.48102274	Eh
Two Electron Energy	4022.95168097	Eh
Potential Energy	-4526.78814488	Eh
Kinetic Energy	2259.88741331	Eh
Virial Ratio	2.00310339
Dispersion correction	-0.025917691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.93719	-19.00052	1.93666
y	17.74031	-18.47723	-0.73692
z	21.33692	-17.88972	3.44720
μ [Debye]			10.22324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90073157	Eh
Final Single Point Energy	-2266.92664926
CPCM Dielectric	-0.05289958	Eh
Nuclear Repulsion	3202.6286102	Eh
Dispersion correction	-0.025917691	Eh

Report data

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