butafenacil_CONF71_octanol

Title:	butafenacil_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364818
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_CONF71_octanol
Cl	3.251764	-2.498782	-1.330440
F	-6.972603	-0.463993	0.761884
F	-6.341764	1.539097	1.264238
F	-6.814113	1.033351	-0.760462
O	2.311990	1.268087	0.389563
O	4.807681	1.655300	-0.497876
O	-2.256148	-1.636043	1.677167
O	-2.304231	0.309196	-2.407000
O	5.537781	1.905674	1.602988
O	3.480571	-0.554814	0.939528
N	-2.274905	-0.642553	-0.350842
N	-4.118727	-0.471345	1.098279
C	3.182437	2.135631	1.144028
C	-0.937941	-1.094511	-0.567555
C	-4.805380	0.172681	0.099313
C	-2.849224	-0.964759	0.864228
C	2.922651	1.989738	2.633339
C	2.843627	3.543671	0.669811
C	1.426987	-0.789611	-0.240965
C	0.115323	-0.362159	-0.056403
C	-2.892278	0.066246	-1.374536
C	-4.254681	0.445940	-1.093315
C	4.646149	1.855132	0.796360
C	-0.705077	-2.247432	-1.296287
C	2.526376	-0.038417	0.419759
C	1.655090	-1.947223	-0.985806
C	-4.668382	-0.755107	2.427157
C	0.595339	-2.665776	-1.516901
C	-6.246290	0.573706	0.347246
C	6.136158	1.408485	-0.999626
C	6.529110	-0.019008	-0.811237
C	6.703086	-0.854956	-1.826232
H	1.858286	2.119978	2.831234
H	3.232495	1.025244	3.031290
H	3.453472	2.765562	3.183466
H	3.503286	4.266519	1.149262
H	2.949853	3.647647	-0.409663
H	1.818182	3.795031	0.942630
H	-0.088041	0.536590	0.510657
H	-4.797567	0.950313	-1.876612
H	-1.530273	-2.821071	-1.697469
H	-3.857449	-0.763385	3.146446
H	-5.353387	0.021846	2.740211
H	-5.166610	-1.721928	2.450711
H	0.782382	-3.555658	-2.101764
H	6.845281	2.087319	-0.521686
H	6.085466	1.661094	-2.057650
H	6.685865	-0.361867	0.206259
H	7.006144	-1.881756	-1.665845
H	6.557516	-0.545615	-2.854999

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	1.724053
F2	C29	1.332769
F3	C29	1.334904
F4	C29	1.326919
O5	C25	1.324321
O5	C13	1.442057
O6	C30	1.441361
O6	C23	1.319497
O7	C16	1.209641
O8	C21	1.212768
O9	C23	1.203416
O10	C25	1.203044
N11	C14	1.427832
N11	C16	1.382047
N11	C21	1.389782
N12	C15	1.372660
N12	C27	1.465796
N12	C16	1.381982
C13	C17	1.518822
C13	C23	1.530361
C13	C18	1.523893
C14	C24	1.383656
C14	C20	1.380935
C15	C29	1.516085
C15	C22	1.341753
C17	H35	1.089180
C17	H33	1.090412
C17	H34	1.088401
C18	H37	1.089660
C18	H38	1.090481
C18	H36	1.089740
C19	C26	1.395308
C19	C20	1.391848
C19	C25	1.486440
C20	H39	1.081972
C21	C22	1.442011
C22	H40	1.078272
C24	C28	1.383750
C24	H41	1.082108
C26	C28	1.386165
C27	H42	1.084001
C27	H44	1.087901
C27	H43	1.082077
C28	H45	1.081175
C30	H47	1.088943
C30	C31	1.492527
C30	H46	1.091832
C31	C32	1.326383
C31	H48	1.085091
C32	H50	1.084087
C32	H49	1.082537

Solvation input


CPCM Dielectric	-0.04863259Eh
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	-2093.81614756	Eh
Nuclear Repulsion	3510.17634198	Eh
Electronic Energy	-5603.99248954	Eh
One Electron Energy	-9857.90089423	Eh
Two Electron Energy	4253.90840469	Eh
Potential Energy	-4180.63923472	Eh
Kinetic Energy	2086.82308716	Eh
Virial Ratio	2.00335106
Dispersion correction	-0.027898140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.49835	-45.30041	-2.80207
y	11.97591	-11.19971	0.77620
z	7.07343	-7.05759	0.01583
μ [Debye]			7.39060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81614756	Eh
Final Single Point Energy	-2093.8440457
CPCM Dielectric	-0.04863259	Eh
Nuclear Repulsion	3510.17634198	Eh
Dispersion correction	-0.027898140	Eh

Report data

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