Fluacrypyrim_CONF152_water

Title:	Fluacrypyrim_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344700
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_CONF152_water
F	-3.876932	-1.808303	1.338069
F	-4.461818	-2.153251	-0.703071
F	-2.897592	-3.334700	0.183850
O	0.845605	-0.688414	-1.643508
O	-2.402149	2.331145	-0.539415
O	1.473084	-2.240282	1.220344
O	1.872259	2.385255	1.017130
O	-0.030957	-1.006565	2.318285
N	-0.770725	0.857060	-1.159343
N	-2.829886	0.172293	-0.238125
C	3.051370	-0.013087	-1.022630
C	3.000289	-0.145412	0.370838
C	1.829750	0.344378	-1.815471
C	4.258179	-0.205369	-1.685400
C	-1.572210	3.435665	-0.971358
C	4.163813	-0.473423	1.060667
C	1.742710	0.058252	1.132164
C	5.414489	-0.521220	-0.986650
C	5.365548	-0.658672	0.391841
C	-0.370125	-0.392079	-1.221760
C	-2.011821	4.636328	-0.163401
C	-1.733680	3.650417	-2.461941
C	-1.975113	1.087351	-0.660921
C	-1.195250	-1.460740	-0.846551
C	-2.413675	-1.084649	-0.347278
C	0.966035	-1.081287	1.625650
C	1.267082	1.282996	1.423221
C	-3.414001	-2.107340	0.124394
C	0.814704	-3.434016	1.642569
C	1.359174	3.617493	1.523796
H	1.425906	1.309814	-1.515732
H	2.064547	0.398508	-2.878907
H	4.292027	-0.107854	-2.763743
H	-0.531037	3.203972	-0.739345
H	4.127834	-0.576724	2.138065
H	6.345349	-0.665955	-1.518847
H	6.259357	-0.908971	0.948078
H	-1.909291	4.459844	0.907722
H	-3.047613	4.907062	-0.374183
H	-1.385141	5.490339	-0.419406
H	-1.440135	2.773430	-3.038092
H	-1.100232	4.478817	-2.780237
H	-2.765116	3.901216	-2.714216
H	-0.861355	-2.484517	-0.921930
H	0.353645	1.405918	2.000337
H	1.330577	-4.249770	1.144413
H	0.891416	-3.568493	2.721628
H	-0.235288	-3.444792	1.352074
H	1.703225	4.405809	0.859882
H	1.738951	3.800409	2.529458
H	0.268798	3.616340	1.545062

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	1.332942
F2	C28	1.335937
F3	C28	1.332901
O4	C13	1.436931
O4	C20	1.320487
O5	C23	1.320662
O5	C15	1.447528
O6	C26	1.328398
O6	C29	1.427144
O7	C30	1.427717
O7	C27	1.321410
O8	C26	1.216273
N9	C23	1.323635
N9	C20	1.313288
N10	C23	1.321637
N10	C25	1.328552
C11	C14	1.390189
C11	C12	1.400668
C11	C13	1.499578
C12	C17	1.484116
C12	C16	1.391849
C13	H32	1.090393
C13	H31	1.088577
C14	H33	1.083272
C14	C18	1.387468
C15	C22	1.514605
C15	H34	1.091583
C15	C21	1.512496
C16	C19	1.387736
C16	H35	1.082937
C17	C27	1.345709
C17	C26	1.464685
C18	H36	1.081981
C18	C19	1.386191
C19	H37	1.082102
C20	C24	1.401303
C21	H38	1.090396
C21	H39	1.091142
C21	H40	1.089771
C22	H41	1.089598
C22	H43	1.091056
C22	H42	1.090328
C24	H44	1.079485
C24	C25	1.369408
C25	C28	1.506328
C27	H45	1.087446
C29	H46	1.086158
C29	H47	1.090109
C29	H48	1.089489
C30	H49	1.086552
C30	H50	1.090433
C30	H51	1.090584

Solvation input


CPCM Dielectric	-0.04811938Eh
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	-1560.12909073	Eh
Nuclear Repulsion	3235.20098323	Eh
Electronic Energy	-4795.33007396	Eh
One Electron Energy	-8574.60872935	Eh
Two Electron Energy	3779.27865539	Eh
Potential Energy	-3114.13076225	Eh
Kinetic Energy	1554.00167152	Eh
Virial Ratio	2.00394299
Dispersion correction	-0.031212973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.67404	-23.80606	2.86797
y	33.37452	-31.30323	2.07129
z	-3.86056	2.85008	-1.01048
μ [Debye]			9.35181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12909073	Eh
Final Single Point Energy	-1560.16030371
CPCM Dielectric	-0.04811938	Eh
Nuclear Repulsion	3235.20098323	Eh
Dispersion correction	-0.031212973	Eh

Report data

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