butafenacil_CONF1_water

Title:	butafenacil_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364769
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_CONF1_water
Cl	3.434600	-3.313708	-0.401304
F	-6.151817	1.253235	1.004674
F	-5.860308	1.935296	-0.999945
F	-6.667452	-0.022193	-0.661141
O	3.927183	-0.426703	-0.077754
O	3.504420	2.110825	-0.590731
O	-2.446636	-2.062468	1.500936
O	-1.303866	0.622531	-1.957418
O	4.862376	2.730773	1.081279
O	2.724420	0.322016	1.650293
N	-1.900699	-0.767981	-0.267077
N	-4.072664	-0.731735	0.633656
C	5.011847	0.485128	0.197397
C	-0.607263	-1.372311	-0.287867
C	-4.377823	0.291987	-0.228014
C	-2.789427	-1.238179	0.681482
C	5.905326	0.417376	-1.035046
C	5.782682	0.076580	1.439409
C	1.750361	-1.245162	0.170050
C	0.475002	-0.690863	0.230088
C	-2.157434	0.250680	-1.175025
C	-3.488142	0.792517	-1.098713
C	4.445173	1.903338	0.311309
C	-0.444607	-2.628738	-0.846469
C	2.850946	-0.388863	0.682576
C	1.904859	-2.517892	-0.376501
C	-5.009556	-1.284259	1.618509
C	0.810740	-3.209110	-0.873161
C	-5.778697	0.868931	-0.214712
C	2.788801	3.364140	-0.596133
C	1.687211	3.338735	0.411892
C	0.410605	3.204409	0.074188
H	6.721023	1.132834	-0.938702
H	6.341108	-0.577644	-1.124483
H	5.358758	0.641389	-1.950210
H	6.686998	0.676990	1.525424
H	5.213441	0.189933	2.359057
H	6.089674	-0.964897	1.347250
H	0.337089	0.293066	0.660931
H	-3.732913	1.595238	-1.775299
H	-1.291571	-3.163015	-1.255805
H	-4.978633	-0.722304	2.548149
H	-6.018770	-1.304908	1.230386
H	-4.735741	-2.311458	1.822027
H	0.936669	-4.200061	-1.286062
H	2.390881	3.450535	-1.605311
H	3.479364	4.190843	-0.426336
H	1.968183	3.430259	1.455821
H	-0.372325	3.187476	0.821115
H	0.100440	3.111810	-0.960145

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	1.724542
F2	C29	1.331845
F3	C29	1.326795
F4	C29	1.335397
O5	C13	1.443482
O5	C25	1.318264
O6	C30	1.443239
O6	C23	1.319751
O7	C16	1.211802
O8	C21	1.216137
O9	C23	1.204807
O10	C25	1.207408
N11	C16	1.382276
N11	C14	1.427804
N11	C21	1.388507
N12	C16	1.380388
N12	C27	1.467305
N12	C15	1.372445
C13	C23	1.531475
C13	C18	1.517792
C13	C17	1.523749
C14	C20	1.379836
C14	C24	1.384595
C15	C29	1.515087
C15	C22	1.341708
C17	H34	1.089940
C17	H33	1.089277
C17	H35	1.089240
C18	H37	1.087491
C18	H38	1.089684
C18	H36	1.088889
C19	C25	1.485671
C19	C26	1.393711
C19	C20	1.391902
C20	H39	1.082941
C21	C22	1.438817
C22	H40	1.077981
C24	C28	1.383272
C24	H41	1.081830
C26	C28	1.386200
C27	H42	1.086729
C27	H43	1.081471
C27	H44	1.082373
C28	H45	1.080893
C30	H47	1.090480
C30	H46	1.088230
C30	C31	1.493406
C31	H48	1.084947
C31	C32	1.327332
C32	H49	1.082204
C32	H50	1.083800

Solvation input


CPCM Dielectric	-0.05583539Eh
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	-2093.80527652	Eh
Nuclear Repulsion	3581.81012408	Eh
Electronic Energy	-5675.61540060	Eh
One Electron Energy	-10001.30594382	Eh
Two Electron Energy	4325.69054322	Eh
Potential Energy	-4180.63659200	Eh
Kinetic Energy	2086.83131548	Eh
Virial Ratio	2.00334189
Dispersion correction	-0.029833132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.85553	-38.25124	-2.39570
y	9.99603	-10.76906	-0.77302
z	3.58772	-4.71067	-1.12295
μ [Debye]			7.00632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80527652	Eh
Final Single Point Energy	-2093.83510965
CPCM Dielectric	-0.05583539	Eh
Nuclear Repulsion	3581.81012408	Eh
Dispersion correction	-0.029833132	Eh

Report data

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