butafenacil_CONF122_octanol

Title:	butafenacil_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364960
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_CONF122_octanol
Cl	3.279315	-2.839636	0.792499
F	-6.985625	-0.438697	-0.493910
F	-6.364058	1.627407	-0.401307
F	-6.389747	0.594011	-2.274971
O	2.437657	1.209974	-0.507912
O	4.463048	1.470000	1.137255
O	-2.386313	-0.350075	1.846799
O	-1.878355	-1.169049	-2.575409
O	5.830960	2.156861	-0.491307
O	3.810488	-0.509462	-0.877512
N	-2.140069	-0.778894	-0.357685
N	-4.199290	-0.045172	0.514197
C	3.448918	2.167768	-0.874238
C	-0.817266	-1.251902	-0.101054
C	-4.688754	0.006377	-0.766705
C	-2.878699	-0.382463	0.742355
C	2.892178	3.517208	-0.433278
C	3.704734	2.158376	-2.371883
C	1.570457	-0.927909	-0.174626
C	0.274869	-0.461767	-0.399126
C	-2.594778	-0.794695	-1.671309
C	-3.951697	-0.334728	-1.834424
C	4.728877	1.906481	-0.078800
C	-0.645059	-2.515795	0.437146
C	2.732492	-0.081813	-0.557005
C	1.732298	-2.196650	0.388410
C	-4.970432	0.318342	1.706913
C	0.630046	-2.980696	0.694215
C	-6.120444	0.453689	-0.983059
C	5.545376	1.142313	2.003417
C	5.028724	0.354758	3.156576
C	3.789211	-0.085147	3.327303
H	1.993237	3.755455	-1.002904
H	2.643399	3.529226	0.627852
H	3.624561	4.301286	-0.622362
H	4.349155	2.992638	-2.644705
H	4.175760	1.243166	-2.723285
H	2.761541	2.288178	-2.903197
H	0.117044	0.521149	-0.822194
H	-4.341904	-0.296658	-2.838920
H	-1.500137	-3.139230	0.663376
H	-6.015185	0.058411	1.594257
H	-4.597945	-0.250735	2.550782
H	-4.872660	1.379086	1.929640
H	0.766447	-3.958742	1.134080
H	6.033696	2.057344	2.352393
H	6.301845	0.559098	1.469428
H	5.787394	0.126332	3.898210
H	3.531730	-0.664381	4.204372
H	2.985553	0.110805	2.629500

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	1.723363
F2	C29	1.335724
F3	C29	1.332440
F4	C29	1.327121
O5	C25	1.325915
O5	C13	1.440213
O6	C23	1.319079
O6	C30	1.424447
O7	C16	1.209665
O8	C21	1.212765
O9	C23	1.203096
O10	C25	1.203197
N11	C14	1.428077
N11	C21	1.390186
N11	C16	1.383047
N12	C27	1.466074
N12	C15	1.372203
N12	C16	1.381949
C13	C18	1.519365
C13	C23	1.529473
C13	C17	1.524924
C14	C24	1.384464
C14	C20	1.380550
C15	C29	1.515465
C15	C22	1.341503
C17	H35	1.089457
C17	H34	1.089969
C17	H33	1.090564
C18	H36	1.088900
C18	H38	1.090301
C18	H37	1.087639
C19	C26	1.397464
C19	C20	1.395076
C19	C25	1.487420
C20	H39	1.081674
C21	C22	1.442014
C22	H40	1.078296
C24	C28	1.381344
C24	H41	1.082132
C26	C28	1.386796
C27	H44	1.088276
C27	H42	1.082481
C27	H43	1.083840
C28	H45	1.081046
C30	C31	1.488942
C30	H47	1.094317
C30	H46	1.094314
C31	C32	1.326294
C31	H48	1.085256
C32	H50	1.082216
C32	H49	1.082155

Solvation input


CPCM Dielectric	-0.04768162Eh
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	-2093.81605014	Eh
Nuclear Repulsion	3536.25801009	Eh
Electronic Energy	-5630.07406022	Eh
One Electron Energy	-9909.71849033	Eh
Two Electron Energy	4279.64443011	Eh
Potential Energy	-4180.62958741	Eh
Kinetic Energy	2086.81353728	Eh
Virial Ratio	2.00335560
Dispersion correction	-0.028632599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.69331	-39.95048	-3.25717
y	16.40823	-15.50564	0.90259
z	11.23070	-9.84121	1.38949
μ [Debye]			9.28869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81605014	Eh
Final Single Point Energy	-2093.84468273
CPCM Dielectric	-0.04768162	Eh
Nuclear Repulsion	3536.25801009	Eh
Dispersion correction	-0.028632599	Eh

Report data

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