tembotrione_CONF117_octanol

Title:	tembotrione_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376288
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_CONF117_octanol
Cl	1.200189	-1.763426	-0.236495
S	-3.128031	1.389220	1.140097
F	-4.512508	-2.402888	-0.740387
F	-3.574196	-3.687014	-2.182432
F	-4.541402	-1.871933	-2.835441
O	5.169249	0.745633	-1.695258
O	2.472916	0.503617	2.149369
O	2.718275	0.733962	-1.936850
O	-1.716562	-2.190816	-0.693302
O	-3.362611	2.829765	1.108437
O	-4.038820	0.537714	0.378441
C	3.732262	0.829814	0.172315
C	6.016421	1.609400	1.708633
C	6.220945	0.810435	0.429116
C	4.729896	1.222563	2.375263
C	4.991902	0.808495	-0.410703
C	3.669969	0.866536	1.641304
C	2.602004	0.798871	-0.701220
C	1.199756	0.899800	-0.188335
C	-0.913874	-0.177747	0.380587
C	-1.438237	1.102673	0.603865
C	0.422512	-0.235067	-0.012334
C	0.641675	2.145711	0.029334
C	-0.674527	2.249201	0.437194
C	-1.682441	-1.474980	0.521165
C	-3.130578	0.879124	2.841545
C	-2.488611	-1.635017	-1.722140
C	-3.784690	-2.402177	-1.864916
H	6.034973	2.681894	1.479810
H	6.858504	1.428044	2.376711
H	6.436881	-0.237062	0.675035
H	7.066056	1.182143	-0.151332
H	4.664922	1.244980	3.457613
H	1.236563	3.039318	-0.106630
H	-1.096104	3.227477	0.617575
H	-1.165146	-2.117372	1.236220
H	-2.682741	-1.316758	0.918068
H	-4.132140	1.060584	3.233556
H	-2.405389	1.473434	3.394665
H	-2.891076	-0.178663	2.928160
H	-2.719531	-0.576248	-1.575385
H	-1.937321	-1.719350	-2.662339
H	4.251125	0.711385	-2.117134
H	2.485361	0.589995	3.110805

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	1.729425
S2	O10	1.459863
S2	C26	1.776268
S2	C21	1.795845
S2	O11	1.461068
F3	C28	1.339509
F4	C28	1.340123
F5	C28	1.340034
O6	H43	1.010992
O6	C16	1.298262
O7	H44	0.965389
O7	C17	1.350102
O8	C18	1.242785
O9	C25	1.410147
O9	C27	1.401242
C12	C17	1.470768
C12	C18	1.428812
C12	C16	1.388185
C13	H30	1.090102
C13	C15	1.499728
C13	H29	1.096790
C13	C14	1.522281
C14	H31	1.097431
C14	C16	1.488572
C14	H32	1.090550
C15	C17	1.337496
C15	H33	1.084530
C18	C19	1.496508
C19	C22	1.386726
C19	C23	1.382436
C20	C22	1.394131
C20	C21	1.401530
C20	C25	1.514355
C21	C24	1.387645
C23	H34	1.082087
C23	C24	1.381828
C24	H35	1.080411
C25	H36	1.091588
C25	H37	1.087734
C26	H40	1.088015
C26	H38	1.090746
C26	H39	1.088598
C27	H41	1.093551
C27	H42	1.093164
C27	C28	1.512858

Solvation input


CPCM Dielectric	-0.04709608Eh
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	-2266.90462592	Eh
Nuclear Repulsion	3219.32543561	Eh
Electronic Energy	-5486.23006154	Eh
One Electron Energy	-9525.80324229	Eh
Two Electron Energy	4039.57318076	Eh
Potential Energy	-4526.81479303	Eh
Kinetic Energy	2259.91016711	Eh
Virial Ratio	2.00309502
Dispersion correction	-0.026297383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.36411	-26.13611	3.22800
y	19.80507	-18.79572	1.00935
z	21.39390	-17.82831	3.56558
μ [Debye]			12.49163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90462592	Eh
Final Single Point Energy	-2266.93092331
CPCM Dielectric	-0.04709608	Eh
Nuclear Repulsion	3219.32543561	Eh
Dispersion correction	-0.026297383	Eh

Report data

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