butafenacil_CONF745_octanol

Title:	butafenacil_CONF745_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364806
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_CONF745_octanol
Cl	3.387930	-3.912220	0.404405
F	-5.996503	0.730486	-1.903114
F	-6.084567	1.017967	0.217499
F	-5.019681	2.423583	-1.030754
O	3.067209	0.068242	-0.996448
O	2.410228	1.685421	0.915652
O	-1.480457	-0.176215	1.663782
O	-2.092961	-2.127768	-2.374970
O	4.483535	2.513180	1.100175
O	3.913641	-0.928916	0.821617
N	-1.768661	-1.125464	-0.367613
N	-3.261503	0.507924	0.433754
C	3.893667	1.240415	-0.861870
C	-0.530164	-1.814742	-0.198158
C	-4.026940	0.314890	-0.688894
C	-2.132774	-0.258916	0.647861
C	3.363832	2.212414	-1.911709
C	5.361825	0.937741	-1.105495
C	1.872053	-1.714771	-0.105046
C	0.645036	-1.099647	-0.323549
C	-2.485741	-1.342491	-1.538602
C	-3.693637	-0.562341	-1.647364
C	3.654698	1.872164	0.511445
C	-0.501614	-3.166584	0.093791
C	3.078481	-0.848658	-0.039759
C	1.895420	-3.077645	0.184530
C	-3.592140	1.454256	1.504088
C	0.717349	-3.803139	0.263433
C	-5.294150	1.129393	-0.850200
C	1.985426	2.278385	2.155565
C	1.674213	3.726069	1.977925
C	2.228568	4.688269	2.702184
H	3.895618	3.160851	-1.844678
H	3.526202	1.807717	-2.911268
H	2.298615	2.407757	-1.786274
H	5.817180	0.346964	-0.314499
H	5.468987	0.397680	-2.046560
H	5.922086	1.867040	-1.198536
H	0.601216	-0.045129	-0.559749
H	-4.297840	-0.709132	-2.528439
H	-1.419549	-3.730536	0.193357
H	-4.227689	0.990965	2.256184
H	-2.673737	1.780869	1.977894
H	-4.071159	2.341210	1.109801
H	0.745291	-4.863606	0.472235
H	2.729999	2.113534	2.936107
H	1.086376	1.719711	2.418962
H	0.928071	3.968362	1.227087
H	1.947965	5.725403	2.570699
H	2.978619	4.477499	3.455555

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	1.724078
F2	C29	1.327047
F3	C29	1.333100
F4	C29	1.335238
O5	C13	1.440532
O5	C25	1.325174
O6	C23	1.321727
O6	C30	1.438557
O7	C16	1.210146
O8	C21	1.212620
O9	C23	1.201863
O10	C25	1.202457
N11	C14	1.427478
N11	C21	1.390151
N11	C16	1.383716
N12	C27	1.466451
N12	C15	1.372405
N12	C16	1.381273
C13	C18	1.518701
C13	C23	1.530427
C13	C17	1.525670
C14	C24	1.383303
C14	C20	1.381368
C15	C29	1.515010
C15	C22	1.341376
C17	H35	1.090220
C17	H33	1.089414
C17	H34	1.090533
C18	H38	1.089103
C18	H37	1.090299
C18	H36	1.087217
C19	C25	1.486567
C19	C26	1.393494
C19	C20	1.389853
C20	H39	1.081535
C21	C22	1.442039
C22	H40	1.078379
C24	C28	1.385587
C24	H41	1.081924
C26	C28	1.385792
C27	H43	1.083805
C27	H44	1.082409
C27	H42	1.088214
C28	H45	1.081189
C30	H47	1.090773
C30	C31	1.491375
C30	H46	1.091243
C31	C32	1.325779
C31	H48	1.085906
C32	H50	1.083775
C32	H49	1.082439

Solvation input


CPCM Dielectric	-0.04691083Eh
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	-2093.81369356	Eh
Nuclear Repulsion	3583.28653910	Eh
Electronic Energy	-5677.10023265	Eh
One Electron Energy	-10003.30173481	Eh
Two Electron Energy	4326.20150216	Eh
Potential Energy	-4180.64962480	Eh
Kinetic Energy	2086.83593124	Eh
Virial Ratio	2.00334370
Dispersion correction	-0.028443788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.13466	-34.14937	-3.01471
y	23.72901	-22.16457	1.56443
z	7.17942	-7.42298	-0.24357
μ [Debye]			8.65529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81369356	Eh
Final Single Point Energy	-2093.84213734
CPCM Dielectric	-0.04691083	Eh
Nuclear Repulsion	3583.2865391	Eh
Dispersion correction	-0.028443788	Eh

Report data

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