Fluacrypyrim_CONF177_water

Title:	Fluacrypyrim_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344698
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF177_water
F	-4.290077	-2.631384	-1.116988
F	-2.974169	-3.330872	0.437812
F	-4.416048	-1.791259	0.857563
O	0.816793	-0.707478	-1.354403
O	-2.733798	2.164796	-1.058183
O	1.519644	-2.004259	1.452774
O	2.470174	2.527193	1.254750
O	0.094109	-0.613610	2.466932
N	-0.928152	0.771542	-1.247822
N	-3.063589	0.031875	-0.566024
C	3.044890	-0.008675	-0.958935
C	3.144470	-0.063105	0.436371
C	1.746467	0.359272	-1.609044
C	4.159252	-0.295124	-1.738021
C	-1.918169	3.304633	-1.411999
C	4.361724	-0.399980	1.017460
C	1.978230	0.256684	1.295755
C	5.371912	-0.626802	-1.149227
C	5.472230	-0.679677	0.232398
C	-0.456794	-0.449736	-1.123640
C	-1.105279	3.760145	-0.216920
C	-2.884311	4.364646	-1.892978
C	-2.207520	0.958948	-0.957169
C	-1.264893	-1.527675	-0.736450
C	-2.565875	-1.194236	-0.466736
C	1.095096	-0.794587	1.800988
C	1.713625	1.522499	1.665139
C	-3.566151	-2.245036	-0.060716
C	0.785768	-3.130018	1.932837
C	2.182616	3.809551	1.810823
H	1.360081	1.299993	-1.218995
H	1.862895	0.466126	-2.688838
H	4.077738	-0.255595	-2.817489
H	-1.253329	3.021282	-2.229982
H	4.442098	-0.438183	2.096578
H	6.232346	-0.843751	-1.768279
H	6.412395	-0.938254	0.701631
H	-0.412592	2.991388	0.123793
H	-1.752844	4.038910	0.615846
H	-0.516051	4.635233	-0.491802
H	-3.464106	4.019610	-2.749325
H	-2.327331	5.247712	-2.204289
H	-3.573883	4.665157	-1.102690
H	-0.866412	-2.527407	-0.649892
H	0.875121	1.761035	2.315029
H	1.256750	-4.002604	1.489293
H	0.845127	-3.205916	3.018795
H	-0.260566	-3.097244	1.631309
H	2.409628	3.829888	2.877190
H	1.138430	4.084264	1.655664
H	2.819063	4.524225	1.296538

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C28	1.337552
F2	C28	1.333421
F3	C28	1.330968
O4	C13	1.437738
O4	C20	1.319737
O5	C23	1.319561
O5	C15	1.445567
O6	C26	1.328458
O6	C29	1.427014
O7	C27	1.322950
O7	C30	1.427007
O8	C26	1.215816
N9	C23	1.325286
N9	C20	1.314960
N10	C25	1.326999
N10	C23	1.321103
C11	C12	1.399913
C11	C13	1.497975
C11	C14	1.389543
C12	C17	1.483550
C12	C16	1.390272
C13	H32	1.091297
C13	H31	1.089215
C14	H33	1.083263
C14	C18	1.388248
C15	H34	1.091511
C15	C22	1.512745
C15	C21	1.515419
C16	H35	1.082781
C16	C19	1.388444
C17	C27	1.344897
C17	C26	1.462996
C18	C19	1.386271
C18	H36	1.081961
C19	H37	1.082105
C20	C24	1.401746
C21	H40	1.090197
C21	H38	1.089444
C21	H39	1.091123
C22	H42	1.089471
C22	H43	1.091041
C22	H41	1.090203
C24	H44	1.079696
C24	C25	1.369847
C25	C28	1.506514
C27	H45	1.087357
C29	H48	1.089407
C29	H46	1.086260
C29	H47	1.090224
C30	H51	1.086422
C30	H49	1.090452
C30	H50	1.090810

Solvation input


CPCM Dielectric	-0.04782050Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1560.13042805	Eh
Nuclear Repulsion	3179.53854880	Eh
Electronic Energy	-4739.66897685	Eh
One Electron Energy	-8463.40212726	Eh
Two Electron Energy	3723.73315041	Eh
Potential Energy	-3114.13243585	Eh
Kinetic Energy	1554.00200780	Eh
Virial Ratio	2.00394364
Dispersion correction	-0.029332023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.72115	-25.57795	3.14320
y	34.73572	-32.62592	2.10980
z	-0.08795	-0.51290	-0.60085
μ [Debye]			9.74275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13042805	Eh
Final Single Point Energy	-1560.15976007
CPCM Dielectric	-0.0478205	Eh
Nuclear Repulsion	3179.5385488	Eh
Dispersion correction	-0.029332023	Eh

Report data

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