butafenacil_CONF722_octanol

Title:	butafenacil_CONF722_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364812
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_CONF722_octanol
Cl	3.238351	-2.386109	-1.368516
F	-6.754791	1.211727	-0.422346
F	-7.303574	-0.825588	-0.059547
F	-6.613187	0.419685	1.562874
O	3.446459	-0.257398	0.505856
O	4.800736	2.956084	0.821241
O	-2.532688	-2.355693	1.378873
O	-2.307983	0.423446	-2.186933
O	4.376509	1.812524	-1.054251
O	1.902308	1.348300	0.543230
N	-2.422401	-0.968266	-0.399563
N	-4.436698	-1.272972	0.774467
C	4.459407	0.619841	1.033859
C	-1.049605	-1.319502	-0.578537
C	-5.002899	-0.294011	-0.003402
C	-3.095839	-1.581068	0.639369
C	5.771196	-0.132783	0.842000
C	4.212961	0.896335	2.508428
C	1.285798	-0.782187	-0.274168
C	-0.065328	-0.490945	-0.084407
C	-2.966967	-0.040086	-1.280566
C	-4.335833	0.312187	-0.996847
C	4.512448	1.862056	0.139376
C	-0.713171	-2.462679	-1.282869
C	2.235991	0.215560	0.293185
C	1.616083	-1.935337	-0.992729
C	-5.151063	-2.000700	1.826987
C	0.619146	-2.765750	-1.488462
C	-6.432494	0.128530	0.274653
C	4.911462	4.185076	0.103456
C	6.241940	4.388387	-0.537216
C	7.305691	3.604834	-0.432449
H	5.773248	-1.045137	1.439035
H	5.935426	-0.398660	-0.201808
H	6.606693	0.483761	1.173042
H	5.075455	1.394338	2.949159
H	3.335650	1.512238	2.694205
H	4.084869	-0.051363	3.032802
H	-0.344910	0.400116	0.461802
H	-4.784162	1.078365	-1.608939
H	-1.481773	-3.111421	-1.681932
H	-4.711196	-2.985920	1.931466
H	-5.082340	-1.484954	2.782650
H	-6.189793	-2.150841	1.559524
H	0.885694	-3.649883	-2.050818
H	4.735692	4.965483	0.846315
H	4.113006	4.269612	-0.638094
H	6.299798	5.297636	-1.127770
H	8.227380	3.862318	-0.937578
H	7.317579	2.689445	0.146791

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	1.725156
F2	C29	1.327780
F3	C29	1.334470
F4	C29	1.333017
O5	C13	1.440277
O5	C25	1.316872
O6	C30	1.427549
O6	C23	1.320964
O7	C16	1.209979
O8	C21	1.212692
O9	C23	1.202364
O10	C25	1.207049
N11	C21	1.390768
N11	C16	1.381457
N11	C14	1.428274
N12	C27	1.465505
N12	C16	1.382417
N12	C15	1.372599
C13	C18	1.520374
C13	C17	1.524481
C13	C23	1.531669
C14	C24	1.384242
C14	C20	1.378213
C15	C29	1.516442
C15	C22	1.341412
C17	H34	1.089586
C17	H35	1.089849
C17	H33	1.090342
C18	H37	1.087899
C18	H36	1.089104
C18	H38	1.090645
C19	C26	1.398275
C19	C20	1.395125
C19	C25	1.490052
C20	H39	1.081897
C21	C22	1.441661
C22	H40	1.078278
C24	C28	1.381734
C24	H41	1.082066
C26	C28	1.388964
C27	H43	1.088122
C27	H44	1.083069
C27	H42	1.084001
C28	H45	1.081195
C30	H46	1.091682
C30	C31	1.490627
C30	H47	1.092966
C31	C32	1.325329
C31	H48	1.085742
C32	H50	1.083327
C32	H49	1.082111

Solvation input


CPCM Dielectric	-0.04917014Eh
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	-2093.81452197	Eh
Nuclear Repulsion	3458.02880184	Eh
Electronic Energy	-5551.84332381	Eh
One Electron Energy	-9754.23655062	Eh
Two Electron Energy	4202.39322681	Eh
Potential Energy	-4180.62210443	Eh
Kinetic Energy	2086.80758245	Eh
Virial Ratio	2.00335773
Dispersion correction	-0.027386514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.42251	-53.52382	-1.10130
y	12.83159	-13.41603	-0.58444
z	11.35421	-9.61597	1.73824
μ [Debye]			5.43726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81452197	Eh
Final Single Point Energy	-2093.84190849
CPCM Dielectric	-0.04917014	Eh
Nuclear Repulsion	3458.02880184	Eh
Dispersion correction	-0.027386514	Eh

Report data

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