butafenacil_CONF158_octanol

Title:	butafenacil_CONF158_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364947
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_CONF158_octanol
Cl	3.349273	-3.207109	-0.444311
F	-6.360170	1.172582	-1.335232
F	-6.857958	-0.457305	-0.038930
F	-6.240900	1.439276	0.786602
O	3.779158	-0.335096	-0.047579
O	3.738870	2.289360	-0.423550
O	-2.292807	-1.619405	1.787002
O	-1.788639	-0.016212	-2.407624
O	5.175275	2.637826	1.256618
O	2.508756	0.382013	1.643037
N	-2.064612	-0.836578	-0.313420
N	-4.077404	-0.545824	0.863619
C	4.931762	0.408831	0.386305
C	-0.748646	-1.387411	-0.347310
C	-4.583202	0.102737	-0.236433
C	-2.785944	-1.037684	0.848204
C	5.935953	0.247123	-0.751752
C	5.501901	-0.145875	1.681305
C	1.603870	-1.176599	0.109843
C	0.311434	-0.662674	0.156244
C	-2.507953	-0.158898	-1.441884
C	-3.864461	0.318347	-1.347886
C	4.607950	1.900170	0.496064
C	-0.546912	-2.644067	-0.890474
C	2.673858	-0.305843	0.667070
C	1.799220	-2.448514	-0.428522
C	-4.834092	-0.717915	2.107872
C	0.728062	-3.178380	-0.921575
C	-6.023694	0.570766	-0.200702
C	3.591814	3.687859	-0.675887
C	2.640859	4.399115	0.223397
C	1.906570	3.887651	1.200461
H	6.836131	0.823819	-0.543161
H	6.223467	-0.800261	-0.847209
H	5.526945	0.581090	-1.705156
H	6.481248	0.290549	1.870324
H	4.877002	0.048061	2.549818
H	5.638917	-1.223015	1.586005
H	0.139602	0.320284	0.575720
H	-4.268960	0.828165	-2.207550
H	-1.380008	-3.213319	-1.281452
H	-4.231412	-1.291845	2.799621
H	-5.048263	0.242147	2.569188
H	-5.752606	-1.270841	1.936960
H	0.886333	-4.168177	-1.326651
H	3.232959	3.750110	-1.705267
H	4.567572	4.180947	-0.654770
H	2.566358	5.458678	-0.003254
H	1.242297	4.522955	1.771456
H	1.926241	2.842654	1.477781

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	1.725798
F2	C29	1.327613
F3	C29	1.333828
F4	C29	1.332763
O5	C25	1.316536
O5	C13	1.438812
O6	C30	1.428670
O6	C23	1.323805
O7	C16	1.209514
O8	C21	1.212611
O9	C23	1.201847
O10	C25	1.205370
N11	C14	1.427001
N11	C16	1.382076
N11	C21	1.388968
N12	C15	1.373527
N12	C16	1.382039
N12	C27	1.466410
C13	C17	1.526343
C13	C18	1.519797
C13	C23	1.530030
C14	C20	1.379340
C14	C24	1.383802
C15	C29	1.515040
C15	C22	1.341046
C17	H35	1.089863
C17	H34	1.090316
C17	H33	1.089224
C18	H36	1.088722
C18	H38	1.089994
C18	H37	1.087394
C19	C25	1.487815
C19	C26	1.394907
C19	C20	1.391640
C20	H39	1.082448
C21	C22	1.441080
C22	H40	1.078219
C24	C28	1.382757
C24	H41	1.082109
C26	C28	1.386789
C27	H42	1.082190
C27	H44	1.085636
C27	H43	1.086462
C28	H45	1.081126
C30	H46	1.091914
C30	H47	1.093474
C30	C31	1.489601
C31	H48	1.086092
C31	C32	1.324926
C32	H50	1.081347
C32	H49	1.082084

Solvation input


CPCM Dielectric	-0.04676134Eh
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	-2093.81405356	Eh
Nuclear Repulsion	3522.18139631	Eh
Electronic Energy	-5615.99544987	Eh
One Electron Energy	-9881.89106196	Eh
Two Electron Energy	4265.89561209	Eh
Potential Energy	-4180.65710565	Eh
Kinetic Energy	2086.84305209	Eh
Virial Ratio	2.00334045
Dispersion correction	-0.028230649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.44729	-43.13421	-1.68692
y	13.71874	-14.14429	-0.42555
z	6.95153	-7.87591	-0.92438
μ [Debye]			5.00758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81405356	Eh
Final Single Point Energy	-2093.84228421
CPCM Dielectric	-0.04676134	Eh
Nuclear Repulsion	3522.18139631	Eh
Dispersion correction	-0.028230649	Eh

Report data

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