butafenacil_CONF594_water

Title:	butafenacil_CONF594_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364657
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_CONF594_water
Cl	3.252726	-3.040682	-1.698722
F	-6.410865	1.353998	-0.357984
F	-6.677129	-0.207666	1.078648
F	-5.692943	1.628556	1.644070
O	2.587566	-0.005016	1.221598
O	3.137931	2.439822	0.269323
O	-2.028239	-1.983757	1.546463
O	-2.133145	0.252879	-2.383017
O	5.288931	2.183751	0.835990
O	3.810026	-0.313430	-0.622707
N	-2.076692	-0.840749	-0.399168
N	-3.818631	-0.633959	1.165009
C	3.626292	0.766971	1.862179
C	-0.785251	-1.363994	-0.712154
C	-4.485287	0.161647	0.266885
C	-2.610159	-1.205646	0.821810
C	4.751968	-0.137331	2.332399
C	2.944821	1.439470	3.047631
C	1.608071	-1.216408	-0.506385
C	0.336152	-0.739454	-0.202343
C	-2.684649	-0.012892	-1.332099
C	-3.979283	0.476288	-0.935360
C	4.132573	1.854476	0.912462
C	-0.665126	-2.478931	-1.522205
C	2.794314	-0.481149	0.003780
C	1.721715	-2.342337	-1.323431
C	-4.350658	-1.007518	2.480565
C	0.592281	-2.971969	-1.822396
C	-5.831700	0.734138	0.662849
C	3.460423	3.442134	-0.715228
C	3.921164	2.806367	-1.984303
C	5.105383	3.042610	-2.532360
H	5.312651	-0.585989	1.514910
H	5.448574	0.427181	2.950352
H	4.340264	-0.935145	2.950321
H	2.085215	2.034840	2.742652
H	2.611144	0.686034	3.761096
H	3.651421	2.093194	3.557765
H	0.219075	0.136339	0.421784
H	-4.505741	1.106569	-1.633948
H	-1.543941	-2.970985	-1.916593
H	-4.999541	-1.877318	2.408829
H	-3.521673	-1.243958	3.136314
H	-4.881124	-0.180899	2.936475
H	0.691415	-3.850660	-2.443990
H	4.194505	4.147073	-0.323066
H	2.523454	3.976688	-0.867139
H	3.217870	2.137276	-2.469866
H	5.392826	2.585375	-3.470213
H	5.826746	3.707154	-2.071586

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	1.724101
F2	C29	1.327313
F3	C29	1.332154
F4	C29	1.334928
O5	C13	1.444043
O5	C25	1.323831
O6	C30	1.441517
O6	C23	1.321200
O7	C16	1.212110
O8	C21	1.216232
O9	C23	1.204755
O10	C25	1.205108
N11	C16	1.381493
N11	C14	1.428134
N11	C21	1.387559
N12	C15	1.372605
N12	C27	1.467408
N12	C16	1.380223
C13	C18	1.523796
C13	C17	1.518557
C13	C23	1.530016
C14	C20	1.381124
C14	C24	1.383364
C15	C22	1.341802
C15	C29	1.515705
C17	H35	1.089878
C17	H34	1.088944
C17	H33	1.088094
C18	H36	1.089220
C18	H37	1.089972
C18	H38	1.089438
C19	C26	1.395778
C19	C20	1.392015
C19	C25	1.485950
C20	H39	1.081783
C21	C22	1.439714
C22	H40	1.078164
C24	C28	1.383573
C24	H41	1.081654
C26	C28	1.386010
C27	H43	1.083110
C27	H42	1.087542
C27	H44	1.082842
C28	H45	1.080881
C30	H47	1.089374
C30	H46	1.090691
C30	C31	1.492325
C31	C32	1.326104
C31	H48	1.085392
C32	H50	1.083649
C32	H49	1.082246

Solvation input


CPCM Dielectric	-0.06092621Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80651854	Eh
Nuclear Repulsion	3532.84575873	Eh
Electronic Energy	-5626.65227727	Eh
One Electron Energy	-9903.19880144	Eh
Two Electron Energy	4276.54652417	Eh
Potential Energy	-4180.61805611	Eh
Kinetic Energy	2086.81153757	Eh
Virial Ratio	2.00335199
Dispersion correction	-0.027639196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.93333	-41.45289	-3.51956
y	12.60424	-12.28352	0.32072
z	10.43083	-8.59815	1.83268
μ [Debye]			10.11906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80651854	Eh
Final Single Point Energy	-2093.83415773
CPCM Dielectric	-0.06092621	Eh
Nuclear Repulsion	3532.84575873	Eh
Dispersion correction	-0.027639196	Eh

Report data

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