butafenacil_CONF631_octanol

Title:	butafenacil_CONF631_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364842
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_CONF631_octanol
Cl	3.376719	-2.192290	0.685096
F	-7.067184	-0.335671	0.280832
F	-6.621146	1.334854	-1.007265
F	-6.895809	-0.618973	-1.834722
O	3.485559	0.195506	-1.007183
O	4.732667	1.270416	1.075413
O	-2.274274	0.404343	1.578802
O	-2.280151	-2.027414	-2.234677
O	5.122072	3.152793	-0.064045
O	2.129737	1.761567	-0.171622
N	-2.287345	-0.813493	-0.320983
N	-4.229641	0.289556	0.417576
C	4.537999	1.146030	-1.272450
C	-0.912047	-1.132154	-0.104198
C	-4.902185	-0.248608	-0.652124
C	-2.895075	-0.008471	0.626361
C	4.192352	2.008037	-2.473894
C	5.777457	0.302879	-1.549323
C	1.408613	-0.489797	-0.161778
C	0.063357	-0.188896	-0.357162
C	-2.902319	-1.346624	-1.447324
C	-4.304294	-1.029689	-1.563663
C	4.806507	1.992543	-0.025906
C	-0.566505	-2.389778	0.359231
C	2.373814	0.610002	-0.434349
C	1.748934	-1.756271	0.314344
C	-4.858757	1.199327	1.379411
C	0.764279	-2.698676	0.572523
C	-6.384298	0.039082	-0.801383
C	4.881858	1.941124	2.338063
C	4.552356	0.947214	3.397406
C	5.366075	0.651260	4.401360
H	3.976011	1.368855	-3.329853
H	3.335318	2.655918	-2.301467
H	5.040476	2.636368	-2.741140
H	6.636729	0.951487	-1.717770
H	6.011575	-0.366284	-0.721844
H	5.630590	-0.296695	-2.448146
H	-0.216371	0.791035	-0.721921
H	-4.836268	-1.451024	-2.401466
H	-1.330019	-3.127592	0.567997
H	-4.101464	1.547588	2.069473
H	-5.269687	2.069816	0.876448
H	-5.628121	0.695306	1.957210
H	1.034618	-3.673976	0.952589
H	4.191947	2.788780	2.377725
H	5.899760	2.321470	2.446645
H	3.572759	0.482762	3.333160
H	5.075517	-0.049967	5.172979
H	6.349830	1.097210	4.493043

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	1.725472
F2	C29	1.333403
F3	C29	1.333233
F4	C29	1.327580
O5	C13	1.442738
O5	C25	1.317544
O6	C23	1.319024
O6	C30	1.437495
O7	C16	1.209526
O8	C21	1.212639
O9	C23	1.203003
O10	C25	1.206110
N11	C21	1.389628
N11	C14	1.428280
N11	C16	1.383784
N12	C16	1.383285
N12	C15	1.373388
N12	C27	1.465809
C13	C17	1.518550
C13	C23	1.530540
C13	C18	1.524408
C14	C24	1.384118
C14	C20	1.380268
C15	C29	1.517136
C15	C22	1.341068
C17	H33	1.089965
C17	H35	1.088823
C17	H34	1.088112
C18	H36	1.089686
C18	H37	1.089638
C18	H38	1.090386
C19	C26	1.395158
C19	C20	1.392275
C19	C25	1.488444
C20	H39	1.082387
C21	C22	1.442053
C22	H40	1.078162
C24	C28	1.382714
C24	H41	1.082084
C26	C28	1.387202
C27	H42	1.082111
C27	H43	1.086088
C27	H44	1.086191
C28	H45	1.081084
C30	H47	1.092052
C30	H46	1.093650
C30	C31	1.489509
C31	H48	1.086026
C31	C32	1.325764
C32	H49	1.082377
C32	H50	1.083998

Solvation input


CPCM Dielectric	-0.04568258Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81521639	Eh
Nuclear Repulsion	3499.97249223	Eh
Electronic Energy	-5593.78770862	Eh
One Electron Energy	-9837.38507967	Eh
Two Electron Energy	4243.59737105	Eh
Potential Energy	-4180.63925651	Eh
Kinetic Energy	2086.82404012	Eh
Virial Ratio	2.00335015
Dispersion correction	-0.027756471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.83018	-49.30280	-1.47262
y	12.36184	-13.23377	-0.87193
z	8.75675	-8.12575	0.63100
μ [Debye]			4.63628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81521639	Eh
Final Single Point Energy	-2093.84297286
CPCM Dielectric	-0.04568258	Eh
Nuclear Repulsion	3499.97249223	Eh
Dispersion correction	-0.027756471	Eh

Report data

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