butafenacil_CONF74_water

Title:	butafenacil_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364614
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF74_water
Cl	3.353420	-2.584416	0.598921
F	-6.485335	1.378940	-0.248544
F	-6.538578	0.474835	-2.189793
F	-7.082497	-0.682330	-0.471063
O	3.663463	-0.071466	-0.723127
O	4.687479	1.212485	1.400386
O	-2.438100	-0.676396	1.778623
O	-1.973677	-1.097517	-2.703209
O	5.100346	3.005040	0.124142
O	2.211810	1.528065	-0.166754
N	-2.217540	-0.906497	-0.458377
N	-4.284864	-0.331235	0.502914
C	4.741181	0.864105	-0.932079
C	-0.859025	-1.298010	-0.255799
C	-4.796265	-0.183469	-0.762093
C	-2.951127	-0.635935	0.681005
C	4.560348	1.593044	-2.250535
C	6.006892	0.013808	-0.950905
C	1.482017	-0.726017	-0.169069
C	0.150798	-0.366172	-0.374479
C	-2.693566	-0.831077	-1.759887
C	-4.067179	-0.411199	-1.865880
C	4.837426	1.835053	0.246734
C	-0.566870	-2.610311	0.073725
C	2.481815	0.362490	-0.340698
C	1.765011	-2.044879	0.196381
C	-5.038748	-0.090137	1.738340
C	0.744062	-2.978163	0.311005
C	-6.239712	0.252057	-0.916477
C	4.748988	1.983058	2.618775
C	3.459714	2.687906	2.881655
C	2.691484	2.409444	3.927114
H	5.440670	2.196248	-2.466237
H	4.459572	0.864874	-3.054934
H	3.690145	2.246398	-2.262769
H	6.880224	0.654488	-1.067850
H	6.125790	-0.564273	-0.035249
H	5.981518	-0.674965	-1.795470
H	-0.091668	0.654814	-0.637506
H	-4.474544	-0.297995	-2.857884
H	-1.356218	-3.344808	0.163858
H	-6.093685	-0.288276	1.602199
H	-4.692105	-0.779359	2.500232
H	-4.897292	0.930489	2.089486
H	0.970641	-3.995978	0.596102
H	5.586047	2.682111	2.570169
H	4.959364	1.253445	3.398752
H	3.170086	3.471948	2.189655
H	1.772464	2.950495	4.111282
H	2.954195	1.635881	4.639387

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	C26	1.725161
F2	C29	1.332790
F3	C29	1.326757
F4	C29	1.334826
O5	C25	1.315622
O5	C13	1.442370
O6	C23	1.319465
O6	C30	1.442927
O7	C16	1.212270
O8	C21	1.216177
O9	C23	1.205415
O10	C25	1.209018
N11	C16	1.381863
N11	C21	1.387882
N11	C14	1.428245
N12	C16	1.379642
N12	C27	1.467224
N12	C15	1.372446
C13	C17	1.517359
C13	C18	1.524921
C13	C23	1.530230
C14	C24	1.384223
C14	C20	1.379184
C15	C29	1.515604
C15	C22	1.342301
C17	H35	1.088244
C17	H33	1.088737
C17	H34	1.089700
C18	H38	1.090111
C18	H36	1.089429
C18	H37	1.089376
C19	C26	1.397511
C19	C20	1.394212
C19	C25	1.487918
C20	H39	1.081844
C21	C22	1.440259
C22	H40	1.078347
C24	H41	1.081980
C24	C28	1.382085
C26	C28	1.387982
C27	H44	1.088573
C27	H42	1.081982
C27	H43	1.084282
C28	H45	1.081002
C30	H46	1.091653
C30	C31	1.492697
C30	H47	1.088557
C31	C32	1.326915
C31	H48	1.085113
C32	H50	1.083859
C32	H49	1.082244

Solvation input


CPCM Dielectric	-0.05742000Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80541612	Eh
Nuclear Repulsion	3510.49682920	Eh
Electronic Energy	-5604.30224532	Eh
One Electron Energy	-9858.98996299	Eh
Two Electron Energy	4254.68771767	Eh
Potential Energy	-4180.60262615	Eh
Kinetic Energy	2086.79721003	Eh
Virial Ratio	2.00335836
Dispersion correction	-0.027689921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.25142	-44.90509	-1.65367
y	11.88991	-13.32695	-1.43704
z	11.05653	-10.06760	0.98893
μ [Debye]			6.10968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80541612	Eh
Final Single Point Energy	-2093.83310604
CPCM Dielectric	-0.05742	Eh
Nuclear Repulsion	3510.4968292	Eh
Dispersion correction	-0.027689921	Eh

Report data

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