butafenacil_CONF408_water

Title:	butafenacil_CONF408_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364698
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_CONF408_water
Cl	3.342034	-2.254741	0.596036
F	-6.649209	1.341111	-0.196919
F	-6.656707	0.454104	-2.147088
F	-7.182820	-0.731928	-0.445687
O	3.459890	0.216167	-0.964114
O	4.841953	1.156113	1.114339
O	-2.578984	-0.771562	1.842744
O	-2.000442	-0.784954	-2.644279
O	5.245383	3.072888	0.040136
O	2.162693	1.748212	0.018785
N	-2.301299	-0.785949	-0.396488
N	-4.412462	-0.369583	0.553435
C	4.523233	1.153955	-1.227688
C	-0.929732	-1.130394	-0.193942
C	-4.903653	-0.159697	-0.712389
C	-3.073491	-0.646234	0.743318
C	4.146006	2.087105	-2.364845
C	5.722033	0.293631	-1.611918
C	1.390344	-0.488415	-0.143653
C	0.048175	-0.164568	-0.325721
C	-2.751086	-0.629380	-1.700464
C	-4.141399	-0.270877	-1.810735
C	4.883825	1.922741	0.044213
C	-0.590068	-2.430594	0.139596
C	2.372708	0.612882	-0.335217
C	1.721458	-1.792513	0.223989
C	-5.248047	-0.288424	1.758094
C	0.734631	-2.756741	0.365009
C	-6.362332	0.228416	-0.872237
C	5.197133	1.743878	2.382438
C	5.132347	0.662142	3.403440
C	4.359293	0.726525	4.479164
H	3.846967	1.497193	-3.231012
H	3.335185	2.767012	-2.111175
H	5.008556	2.683073	-2.659212
H	6.590097	0.926779	-1.790472
H	5.974522	-0.425990	-0.834017
H	5.509472	-0.249818	-2.532684
H	-0.227026	0.849380	-0.585271
H	-4.530492	-0.103111	-2.802196
H	-1.353219	-3.190878	0.240829
H	-6.117953	-0.930074	1.665286
H	-4.672655	-0.644712	2.602140
H	-5.548191	0.735491	1.962502
H	0.996785	-3.764081	0.656165
H	4.507724	2.556200	2.620243
H	6.208067	2.153243	2.316824
H	5.788547	-0.189504	3.253659
H	4.364469	-0.057962	5.224738
H	3.697242	1.565669	4.657530

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	1.725787
F2	C29	1.332833
F3	C29	1.327719
F4	C29	1.333194
O5	C25	1.317140
O5	C13	1.442087
O6	C23	1.317058
O6	C30	1.442115
O7	C16	1.212016
O8	C21	1.215918
O9	C23	1.205645
O10	C25	1.207641
N11	C21	1.388228
N11	C14	1.428588
N11	C16	1.383820
N12	C27	1.468330
N12	C15	1.373911
N12	C16	1.380375
C13	C18	1.524766
C13	C17	1.518616
C13	C23	1.529311
C14	C24	1.384608
C14	C20	1.380756
C15	C29	1.517869
C15	C22	1.341550
C17	H33	1.089801
C17	H35	1.088955
C17	H34	1.088142
C18	H36	1.089171
C18	H37	1.089374
C18	H38	1.090105
C19	C26	1.394801
C19	C20	1.392639
C19	C25	1.488150
C20	H39	1.082216
C21	C22	1.440019
C22	H40	1.078209
C24	C28	1.382755
C24	H41	1.081979
C26	C28	1.386885
C27	H44	1.086403
C27	H43	1.081864
C27	H42	1.084926
C28	H45	1.080847
C30	H47	1.092645
C30	H46	1.091652
C30	C31	1.488891
C31	H48	1.085511
C31	C32	1.326250
C32	H49	1.082279
C32	H50	1.083646

Solvation input


CPCM Dielectric	-0.05716502Eh
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	-2093.80584433	Eh
Nuclear Repulsion	3493.69136409	Eh
Electronic Energy	-5587.49720842	Eh
One Electron Energy	-9825.18587564	Eh
Two Electron Energy	4237.68866722	Eh
Potential Energy	-4180.59987833	Eh
Kinetic Energy	2086.79403401	Eh
Virial Ratio	2.00336009
Dispersion correction	-0.027471225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.10707	-47.78918	-1.68212
y	8.20940	-9.81171	-1.60232
z	9.99091	-9.32311	0.66780
μ [Debye]			6.14405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80584433	Eh
Final Single Point Energy	-2093.83331555
CPCM Dielectric	-0.05716502	Eh
Nuclear Repulsion	3493.69136409	Eh
Dispersion correction	-0.027471225	Eh

Report data

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