tembotrione_CONF3_water

Title:	tembotrione_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376227
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_CONF3_water
Cl	1.046451	0.146731	-2.060432
S	-3.675147	1.433730	0.502581
F	-1.495450	-1.633186	0.917264
F	-0.265982	-2.980702	-0.215799
F	-2.148661	-3.656561	0.599443
O	5.114910	1.669788	-0.150957
O	1.516038	-0.842903	1.511618
O	2.842591	2.705361	-0.034552
O	-1.543516	-1.298256	-2.016701
O	-4.196962	0.084041	0.290787
O	-3.971067	2.066857	1.786526
C	3.185634	0.428301	0.411172
C	4.691602	-1.920905	-0.134917
C	5.433539	-0.648962	0.255766
C	3.381446	-2.005165	0.590543
C	4.542385	0.540072	0.163169
C	2.687491	-0.889528	0.833222
C	2.365566	1.582130	0.200527
C	0.872242	1.493976	0.238716
C	-1.242368	0.777292	-0.754909
C	-1.890928	1.427848	0.301472
C	0.151090	0.847471	-0.756184
C	0.189746	2.143325	1.251835
C	-1.190556	2.110056	1.286141
C	-1.932545	0.053379	-1.892503
C	-4.267723	2.513526	-0.773429
C	-2.254315	-2.245619	-1.267191
C	-1.535041	-2.619722	0.013058
H	5.313317	-2.782636	0.105001
H	4.545392	-1.941741	-1.221080
H	6.320564	-0.492870	-0.358596
H	5.772969	-0.719856	1.296314
H	3.009486	-2.967507	0.923516
H	0.734503	2.664675	2.027283
H	-1.707342	2.617404	2.086969
H	-3.016749	0.125151	-1.830579
H	-1.647376	0.542209	-2.826275
H	-3.830160	3.500090	-0.634624
H	-5.351605	2.571364	-0.669479
H	-4.015226	2.128849	-1.758727
H	-3.270547	-1.924173	-1.025617
H	-2.333650	-3.151935	-1.872098
H	4.402869	2.374039	-0.148774
H	1.243982	-1.739432	1.743327

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	1.730252
S2	C21	1.795527
S2	O11	1.461825
S2	C26	1.773501
S2	O10	1.462466
F3	C28	1.338809
F4	C28	1.339102
F5	C28	1.339930
O6	H43	1.001487
O6	C16	1.304882
O7	C17	1.354510
O7	H44	0.965126
O8	C18	1.242764
O9	C27	1.401605
O9	C25	1.411979
C12	C18	1.431155
C12	C16	1.383753
C12	C17	1.470696
C13	C14	1.523464
C13	H29	1.089344
C13	H30	1.096158
C13	C15	1.499967
C14	H31	1.090238
C14	H32	1.096804
C14	C16	1.488802
C15	C17	1.336081
C15	H33	1.084125
C18	C19	1.496411
C19	C22	1.388472
C19	C23	1.383425
C20	C22	1.395225
C20	C21	1.399926
C20	C25	1.514765
C21	C24	1.387624
C23	H34	1.081613
C23	C24	1.381129
C24	H35	1.079720
C25	H37	1.091882
C25	H36	1.088340
C26	H40	1.087448
C26	H39	1.090390
C26	H38	1.088135
C27	H41	1.092892
C27	H42	1.092527
C27	C28	1.515370

Solvation input


CPCM Dielectric	-0.05335698Eh
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	-2266.89949573	Eh
Nuclear Repulsion	3385.18576497	Eh
Electronic Energy	-5652.08526070	Eh
One Electron Energy	-9858.53918858	Eh
Two Electron Energy	4206.45392788	Eh
Potential Energy	-4526.79514956	Eh
Kinetic Energy	2259.89565383	Eh
Virial Ratio	2.00309919
Dispersion correction	-0.029030105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.96617	-7.62564	0.34053
y	8.04205	-8.16869	-0.12664
z	-1.97641	0.46373	-1.51268
μ [Debye]			3.95427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.89949573	Eh
Final Single Point Energy	-2266.92852584
CPCM Dielectric	-0.05335698	Eh
Nuclear Repulsion	3385.18576497	Eh
Dispersion correction	-0.029030105	Eh

Report data

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