butafenacil_CONF713_octanol

Title:	butafenacil_CONF713_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364817
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_CONF713_octanol
Cl	3.286212	-3.591819	0.349469
F	-6.131543	0.785105	-2.169100
F	-6.824572	-0.077656	-0.337353
F	-5.845924	1.844574	-0.328380
O	2.623588	0.520023	-0.826868
O	3.300025	2.081234	1.244716
O	-2.407588	-1.249688	1.838907
O	-1.688360	-1.077300	-2.623328
O	5.413164	2.184656	0.513978
O	3.835944	-0.720799	0.577582
N	-2.040746	-1.129299	-0.383270
N	-4.055607	-0.351573	0.552169
C	3.684778	1.478325	-1.006735
C	-0.748975	-1.706052	-0.183535
C	-4.483707	-0.035025	-0.713321
C	-2.814223	-0.929572	0.745626
C	3.017943	2.686669	-1.654789
C	4.767984	0.910423	-1.908779
C	1.642648	-1.435099	-0.034395
C	0.368903	-0.896142	-0.210964
C	-2.424764	-0.843921	-1.688423
C	-3.737146	-0.258326	-1.804930
C	4.251528	1.924677	0.341726
C	-0.622690	-3.071143	0.006574
C	2.825384	-0.532149	-0.047309
C	1.758617	-2.812107	0.168037
C	-4.891475	-0.197391	1.746421
C	0.632864	-3.622331	0.181878
C	-5.837083	0.630449	-0.883701
C	3.672967	2.608907	2.530846
C	3.847008	4.089650	2.469724
C	4.962589	4.713891	2.821487
H	2.629696	2.418787	-2.637926
H	2.195816	3.071365	-1.051487
H	3.745881	3.486132	-1.789634
H	5.480068	1.690100	-2.174715
H	5.321433	0.092715	-1.450778
H	4.318795	0.548887	-2.833870
H	0.246480	0.168690	-0.356849
H	-4.074679	-0.004308	-2.796786
H	-1.495548	-3.710469	0.014003
H	-4.256051	-0.236871	2.622430
H	-5.388140	0.766753	1.756797
H	-5.622947	-1.000305	1.815944
H	0.735790	-4.689030	0.324769
H	4.566561	2.108979	2.908362
H	2.837920	2.344733	3.179830
H	2.985689	4.660573	2.135988
H	5.036341	5.793520	2.792925
H	5.840777	4.174167	3.156380

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	1.724649
F2	C29	1.327733
F3	C29	1.332308
F4	C29	1.335125
O5	C25	1.324953
O5	C13	1.441117
O6	C23	1.321083
O6	C30	1.439324
O7	C16	1.209582
O8	C21	1.212767
O9	C23	1.202771
O10	C25	1.203042
N11	C21	1.390084
N11	C14	1.428709
N11	C16	1.382955
N12	C27	1.465839
N12	C15	1.372930
N12	C16	1.382947
C13	C18	1.519714
C13	C23	1.529308
C13	C17	1.524709
C14	C24	1.384039
C14	C20	1.380709
C15	C29	1.517732
C15	C22	1.341204
C17	H35	1.089595
C17	H34	1.089889
C17	H33	1.090438
C18	H36	1.088890
C18	H37	1.088447
C18	H38	1.090079
C19	C26	1.396631
C19	C20	1.394302
C19	C25	1.488069
C20	H39	1.081729
C21	C22	1.441819
C22	H40	1.078069
C24	H41	1.081977
C24	C28	1.382373
C26	C28	1.387074
C27	H42	1.082919
C27	H43	1.084600
C27	H44	1.088373
C28	H45	1.081138
C30	C31	1.492188
C30	H47	1.090079
C30	H46	1.091310
C31	C32	1.325871
C31	H48	1.085911
C32	H49	1.082522
C32	H50	1.083822

Solvation input


CPCM Dielectric	-0.04762105Eh
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	-2093.81564887	Eh
Nuclear Repulsion	3492.16884031	Eh
Electronic Energy	-5585.98448917	Eh
One Electron Energy	-9821.68153266	Eh
Two Electron Energy	4235.69704349	Eh
Potential Energy	-4180.62658811	Eh
Kinetic Energy	2086.81093924	Eh
Virial Ratio	2.00335666
Dispersion correction	-0.026770950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.82695	-40.27521	-3.44826
y	23.29085	-22.23410	1.05674
z	7.74427	-7.48995	0.25432
μ [Debye]			9.18990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81564887	Eh
Final Single Point Energy	-2093.84241982
CPCM Dielectric	-0.04762105	Eh
Nuclear Repulsion	3492.16884031	Eh
Dispersion correction	-0.026770950	Eh

Report data

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