butafenacil_CONF113_water

Title:	butafenacil_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364763
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_CONF113_water
Cl	3.295488	-2.842559	0.721921
F	-6.985074	-0.445046	-0.470785
F	-6.361045	1.618750	-0.356449
F	-6.389002	0.605346	-2.241523
O	2.436219	1.234895	-0.469390
O	4.494678	1.474624	1.130838
O	-2.375058	-0.348519	1.863178
O	-1.877289	-1.155759	-2.562323
O	5.829295	2.166124	-0.524634
O	3.800787	-0.473126	-0.917118
N	-2.136388	-0.770810	-0.343823
N	-4.197771	-0.063023	0.538899
C	3.435926	2.204457	-0.842713
C	-0.811401	-1.241584	-0.094133
C	-4.688166	0.002219	-0.741268
C	-2.874264	-0.384932	0.759310
C	2.888547	3.543062	-0.359872
C	3.650092	2.227932	-2.346550
C	1.574228	-0.911395	-0.181583
C	0.276267	-0.444441	-0.388958
C	-2.594756	-0.781835	-1.654512
C	-3.950565	-0.323973	-1.813735
C	4.733551	1.924026	-0.084549
C	-0.633580	-2.510926	0.429028
C	2.727658	-0.054896	-0.562906
C	1.742892	-2.189741	0.357121
C	-4.967889	0.278598	1.740395
C	0.644796	-2.978393	0.665532
C	-6.119852	0.451394	-0.951336
C	5.588222	1.102968	1.967278
C	5.079576	0.267515	3.090138
C	3.842178	-0.184056	3.247626
H	1.976293	3.789305	-0.903683
H	2.666991	3.533133	0.706725
H	3.615374	4.330787	-0.552756
H	4.266589	3.082612	-2.619183
H	4.130060	1.331210	-2.730482
H	2.689264	2.347917	-2.846013
H	0.113015	0.542753	-0.798971
H	-4.342259	-0.276143	-2.817113
H	-1.485846	-3.137016	0.657372
H	-4.624366	-0.337082	2.564055
H	-4.839330	1.326394	2.004207
H	-6.019358	0.057973	1.610515
H	0.786580	-3.962391	1.089335
H	6.082930	2.000225	2.349792
H	6.334220	0.541495	1.397579
H	5.841841	0.013697	3.818950
H	3.591440	-0.800216	4.100567
H	3.035411	0.031950	2.559619

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	1.723312
F2	C29	1.335344
F3	C29	1.332210
F4	C29	1.326923
O5	C25	1.325610
O5	C13	1.441816
O6	C23	1.317645
O6	C30	1.426043
O7	C16	1.212047
O8	C21	1.216018
O9	C23	1.205380
O10	C25	1.204985
N11	C14	1.428133
N11	C21	1.388571
N11	C16	1.382123
N12	C27	1.467440
N12	C15	1.372433
N12	C16	1.379811
C13	C18	1.519192
C13	C23	1.528818
C13	C17	1.524671
C14	C24	1.384394
C14	C20	1.380355
C15	C29	1.515128
C15	C22	1.341880
C17	H35	1.089033
C17	H34	1.089410
C17	H33	1.090217
C18	H36	1.088520
C18	H38	1.089518
C18	H37	1.087145
C19	C26	1.397433
C19	C20	1.394903
C19	C25	1.486405
C20	H39	1.081348
C21	C22	1.439864
C22	H40	1.078183
C24	C28	1.381559
C24	H41	1.081890
C26	C28	1.386688
C27	H43	1.088118
C27	H44	1.082188
C27	H42	1.084198
C28	H45	1.080724
C30	C31	1.489133
C30	H47	1.093765
C30	H46	1.093674
C31	C32	1.326602
C31	H48	1.084730
C32	H50	1.082074
C32	H49	1.081680

Solvation input


CPCM Dielectric	-0.05939404Eh
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	-2093.80672168	Eh
Nuclear Repulsion	3537.80762915	Eh
Electronic Energy	-5631.61435083	Eh
One Electron Energy	-9912.87608196	Eh
Two Electron Energy	4281.26173113	Eh
Potential Energy	-4180.60815129	Eh
Kinetic Energy	2086.80142961	Eh
Virial Ratio	2.00335695
Dispersion correction	-0.028771077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.66038	-40.17649	-3.51611
y	16.21298	-15.29098	0.92200
z	11.31552	-9.78116	1.53437
μ [Debye]			10.02880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80672168	Eh
Final Single Point Energy	-2093.83549275
CPCM Dielectric	-0.05939404	Eh
Nuclear Repulsion	3537.80762915	Eh
Dispersion correction	-0.028771077	Eh

Report data

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