tembotrione_CONF55_water

Title:	tembotrione_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376214
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_CONF55_water
Cl	1.098499	-0.994706	-1.643761
S	-3.163874	1.689779	0.704951
F	-3.006692	-3.344864	-2.097218
F	-4.454517	-4.225732	-0.772549
F	-2.375140	-4.127834	-0.195968
O	5.407968	1.500904	-1.221647
O	2.236024	-0.259151	1.771795
O	2.992698	1.667248	-1.766702
O	-2.449707	-1.398428	0.089608
O	-3.314685	3.119304	0.982825
O	-4.042160	1.123786	-0.316344
C	3.726809	0.864518	0.309752
C	5.744669	0.908694	2.328678
C	6.155943	0.690792	0.879056
C	4.404730	0.289492	2.592386
C	5.053189	1.045405	-0.054639
C	3.469322	0.285043	1.637447
C	2.720417	1.256225	-0.625013
C	1.269701	1.268861	-0.256468
C	-0.979981	0.348107	-0.498087
C	-1.437468	1.426211	0.275429
C	0.392032	0.306307	-0.741000
C	0.779459	2.310397	0.505422
C	-0.575477	2.392460	0.769563
C	-1.894529	-0.725513	-1.025800
C	-3.379473	0.827113	2.238943
C	-3.626318	-2.116820	-0.151492
C	-3.358438	-3.457719	-0.806628
H	5.735621	1.981912	2.552122
H	6.499743	0.470011	2.980020
H	6.384177	-0.369461	0.713185
H	7.053443	1.254094	0.622228
H	4.200458	-0.150922	3.561647
H	1.451092	3.063887	0.894815
H	-0.940899	3.216827	1.364299
H	-2.670858	-0.283727	-1.653943
H	-1.332958	-1.413615	-1.655966
H	-3.190892	-0.233854	2.108081
H	-4.410242	0.990403	2.556762
H	-2.696392	1.244222	2.976571
H	-4.093169	-2.301407	0.818259
H	-4.341257	-1.564121	-0.770112
H	4.564934	1.663456	-1.743974
H	2.114916	-0.566699	2.679366

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	1.733986
S2	O10	1.464070
S2	C21	1.798453
S2	O11	1.461088
S2	C26	1.773078
F3	C28	1.342417
F4	C28	1.338803
F5	C28	1.337473
O6	C16	1.302020
O6	H43	1.004965
O7	H44	0.965887
O7	C17	1.354703
O8	C18	1.243596
O9	C27	1.399511
O9	C25	1.416041
C12	C17	1.471348
C12	C16	1.387366
C12	C18	1.428301
C13	H29	1.096269
C13	C15	1.499463
C13	H30	1.089415
C13	C14	1.522508
C14	H31	1.097151
C14	C16	1.487818
C14	H32	1.090310
C15	H33	1.084047
C15	C17	1.336756
C18	C19	1.496851
C19	C22	1.389814
C19	C23	1.380439
C20	C22	1.393978
C20	C21	1.403542
C20	C25	1.505835
C21	C24	1.385942
C23	H34	1.081880
C23	C24	1.382880
C24	H35	1.080197
C25	H36	1.091982
C25	H37	1.089016
C26	H38	1.085513
C26	H40	1.088428
C26	H39	1.090943
C27	H42	1.095128
C27	H41	1.091989
C27	C28	1.516236

Solvation input


CPCM Dielectric	-0.05297096Eh
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	-2266.90071576	Eh
Nuclear Repulsion	3198.46838912	Eh
Electronic Energy	-5465.36910488	Eh
One Electron Energy	-9484.14462077	Eh
Two Electron Energy	4018.77551589	Eh
Potential Energy	-4526.78651899	Eh
Kinetic Energy	2259.88580322	Eh
Virial Ratio	2.00310410
Dispersion correction	-0.025898744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.18156	-19.28340	1.89816
y	19.00462	-19.56352	-0.55890
z	21.77393	-18.23212	3.54181
μ [Debye]			10.31224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90071576	Eh
Final Single Point Energy	-2266.92661451
CPCM Dielectric	-0.05297096	Eh
Nuclear Repulsion	3198.46838912	Eh
Dispersion correction	-0.025898744	Eh

Report data

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