butafenacil_CONF11_water

Title:	butafenacil_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364764
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_CONF11_water
Cl	3.464417	-3.139049	-0.666528
F	-5.826073	2.123876	-0.297734
F	-6.576139	0.437088	-1.383708
F	-6.521558	0.373005	0.755799
O	3.887410	-0.324353	-0.130204
O	3.546221	1.828769	1.332703
O	-1.707902	-0.315224	1.708735
O	-2.291724	-1.483874	-2.622453
O	4.917232	3.033623	0.041005
O	2.591897	1.049775	-1.317816
N	-1.991665	-0.866233	-0.463009
N	-3.646212	0.321058	0.708864
C	4.973273	0.624862	-0.107387
C	-0.669223	-1.403746	-0.483362
C	-4.463390	0.204231	-0.387880
C	-2.408854	-0.288759	0.719782
C	5.635065	0.739277	-1.469206
C	5.956487	0.076127	0.920651
C	1.707952	-1.036785	-0.645346
C	0.403514	-0.548255	-0.624270
C	-2.747221	-0.960143	-1.624333
C	-4.071063	-0.404177	-1.517702
C	4.464821	1.975507	0.398374
C	-0.468296	-2.769173	-0.383244
C	2.772369	-0.003854	-0.754886
C	1.902377	-2.416571	-0.558299
C	-4.026305	0.995874	1.954641
C	0.818482	-3.273854	-0.433426
C	-5.860167	0.789912	-0.323300
C	2.948040	2.990248	1.905420
C	1.699843	2.604657	2.619497
C	1.120413	1.411342	2.634560
H	6.550544	1.322913	-1.386996
H	5.912541	-0.254669	-1.819200
H	5.002949	1.207261	-2.220226
H	6.790347	0.766630	1.038677
H	5.491066	-0.070186	1.894753
H	6.356932	-0.878155	0.578621
H	0.231116	0.517388	-0.698979
H	-4.715133	-0.492332	-2.377867
H	-1.306183	-3.444194	-0.272566
H	-4.694368	1.824587	1.761722
H	-4.486865	0.301545	2.653280
H	-3.137249	1.415650	2.409643
H	0.977571	-4.341416	-0.376031
H	2.715108	3.725035	1.129592
H	3.651248	3.463407	2.596322
H	1.244261	3.428660	3.158549
H	0.204319	1.261862	3.189263
H	1.520111	0.546297	2.121258

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	1.724429
F2	C29	1.334645
F3	C29	1.327240
F4	C29	1.332555
O5	C13	1.442438
O5	C25	1.317674
O6	C30	1.426485
O6	C23	1.318457
O7	C16	1.212461
O8	C21	1.215736
O9	C23	1.204989
O10	C25	1.208137
N11	C16	1.380767
N11	C14	1.427651
N11	C21	1.388653
N12	C16	1.379511
N12	C15	1.372689
N12	C27	1.466904
C13	C18	1.524691
C13	C17	1.518424
C13	C23	1.529235
C14	C20	1.379306
C14	C24	1.383758
C15	C29	1.515975
C15	C22	1.341856
C17	H34	1.089687
C17	H33	1.088803
C17	H35	1.087479
C18	H36	1.089058
C18	H37	1.089449
C18	H38	1.089952
C19	C25	1.487256
C19	C26	1.396133
C19	C20	1.393077
C20	H39	1.082080
C21	C22	1.439801
C22	H40	1.078184
C24	C28	1.383119
C24	H41	1.081646
C26	C28	1.387572
C27	H44	1.083356
C27	H42	1.081800
C27	H43	1.087338
C28	H45	1.080876
C30	H46	1.093654
C30	H47	1.093493
C30	C31	1.488819
C31	C32	1.326637
C31	H48	1.084948
C32	H50	1.082377
C32	H49	1.081327

Solvation input


CPCM Dielectric	-0.05637114Eh
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	-2093.80663989	Eh
Nuclear Repulsion	3576.01284338	Eh
Electronic Energy	-5669.81948327	Eh
One Electron Energy	-9989.32510964	Eh
Two Electron Energy	4319.50562637	Eh
Potential Energy	-4180.62176977	Eh
Kinetic Energy	2086.81512988	Eh
Virial Ratio	2.00335033
Dispersion correction	-0.029774136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.45553	-41.18063	-1.72510
y	11.22527	-11.57847	-0.35320
z	14.77903	-12.68448	2.09456
μ [Debye]			6.95539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80663989	Eh
Final Single Point Energy	-2093.83641403
CPCM Dielectric	-0.05637114	Eh
Nuclear Repulsion	3576.01284338	Eh
Dispersion correction	-0.029774136	Eh

Report data

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