butafenacil_CONF42_water

Title:	butafenacil_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364697
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_CONF42_water
Cl	3.205169	-2.830651	0.771084
F	-6.373663	0.813164	-2.309649
F	-7.069932	-0.395803	-0.684974
F	-6.423168	1.633316	-0.331748
O	2.291393	1.306776	-0.155843
O	4.399028	1.629395	1.441635
O	-2.554140	-0.565754	1.852344
O	-1.877780	-0.985525	-2.603466
O	5.660229	2.242355	-0.303856
O	3.711442	-0.334187	-0.672677
N	-2.226258	-0.796080	-0.371549
N	-4.319786	-0.155162	0.485837
C	3.255661	2.323408	-0.500444
C	-0.903534	-1.265744	-0.109602
C	-4.755834	0.030907	-0.801823
C	-3.007526	-0.503572	0.730057
C	2.686710	3.618927	0.065497
C	3.421457	2.425639	-2.006294
C	1.473701	-0.875100	-0.055084
C	0.174832	-0.421534	-0.281955
C	-2.631550	-0.692176	-1.695622
C	-3.977924	-0.211219	-1.867996
C	4.584768	2.035954	0.200480
C	-0.715102	-2.573245	0.303994
C	2.617292	0.033682	-0.326198
C	1.652737	-2.191411	0.379646
C	-5.137504	0.070238	1.683152
C	0.563782	-3.030101	0.561331
C	-6.169712	0.526702	-1.030120
C	5.549554	1.290046	2.244377
C	6.042039	-0.080789	1.919201
C	5.922880	-1.102126	2.757367
H	3.393967	4.432350	-0.091584
H	1.761762	3.875792	-0.451023
H	2.480898	3.544758	1.132468
H	4.015177	3.304060	-2.254460
H	3.904140	1.557064	-2.448699
H	2.443001	2.552325	-2.468945
H	0.004313	0.594086	-0.611815
H	-4.325105	-0.066261	-2.878372
H	-1.558997	-3.237559	0.434354
H	-6.186525	-0.097742	1.479597
H	-4.851622	-0.649147	2.442135
H	-4.993262	1.075362	2.072836
H	0.712258	-4.044660	0.903312
H	5.194320	1.341828	3.271867
H	6.328453	2.042868	2.112953
H	6.518604	-0.223822	0.955122
H	6.296916	-2.085814	2.505885
H	5.452999	-0.992578	3.727897

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	1.723919
F2	C29	1.326971
F3	C29	1.334368
F4	C29	1.332876
O5	C25	1.325141
O5	C13	1.442949
O6	C23	1.319187
O6	C30	1.443351
O7	C16	1.212004
O8	C21	1.215896
O9	C23	1.205642
O10	C25	1.205213
N11	C14	1.427865
N11	C21	1.388606
N11	C16	1.381838
N12	C27	1.467321
N12	C15	1.372162
N12	C16	1.379514
C13	C18	1.518395
C13	C17	1.523930
C13	C23	1.529853
C14	C20	1.380315
C14	C24	1.384242
C15	C22	1.341825
C15	C29	1.515580
C17	H33	1.089286
C17	H35	1.089168
C17	H34	1.090092
C18	H36	1.088905
C18	H38	1.089712
C18	H37	1.087717
C19	C26	1.397755
C19	C20	1.394365
C19	C25	1.485661
C20	H39	1.081373
C21	C22	1.440054
C22	H40	1.078150
C24	H41	1.081881
C24	C28	1.382203
C26	C28	1.386446
C27	H44	1.087628
C27	H42	1.081710
C27	H43	1.084112
C28	H45	1.080891
C30	C31	1.492471
C30	H46	1.088397
C30	H47	1.091191
C31	C32	1.326594
C31	H48	1.084906
C32	H49	1.082030
C32	H50	1.083844

Solvation input


CPCM Dielectric	-0.05961071Eh
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	-2093.80622114	Eh
Nuclear Repulsion	3515.39770026	Eh
Electronic Energy	-5609.20392140	Eh
One Electron Energy	-9868.53580360	Eh
Two Electron Energy	4259.33188220	Eh
Potential Energy	-4180.61577839	Eh
Kinetic Energy	2086.80955725	Eh
Virial Ratio	2.00335280
Dispersion correction	-0.027944799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.58771	-43.21308	-3.62537
y	14.50331	-13.73806	0.76525
z	11.41168	-9.82558	1.58609
μ [Debye]			10.24461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80622114	Eh
Final Single Point Energy	-2093.83416594
CPCM Dielectric	-0.05961071	Eh
Nuclear Repulsion	3515.39770026	Eh
Dispersion correction	-0.027944799	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License