Fluacrypyrim_CONF33_water

Title:	Fluacrypyrim_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344692
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_CONF33_water
F	-4.899941	-0.762787	-0.698603
F	-3.975474	-2.244631	0.555096
F	-4.242746	-0.235841	1.279136
O	0.660893	-1.723569	-1.128190
O	-1.232381	2.407445	-1.382020
O	2.738720	-2.549909	1.055802
O	0.060511	1.177664	1.779371
O	0.771903	-2.858876	2.069152
N	-0.280926	0.335547	-1.354670
N	-2.504570	0.724158	-0.678203
C	2.526860	-0.089442	-0.835367
C	2.361421	0.116288	0.539806
C	1.882927	-1.192820	-1.637664
C	3.375918	0.753486	-1.549002
C	0.067291	3.003039	-1.620096
C	3.055290	1.162661	1.150703
C	1.421519	-0.674786	1.366921
C	4.061830	1.785068	-0.929105
C	3.900897	1.991661	0.432787
C	-0.381859	-0.921476	-0.996936
C	-0.052420	4.440654	-1.164496
C	0.453339	2.887235	-3.079369
C	-1.329362	1.114595	-1.135767
C	-1.559868	-1.460486	-0.460528
C	-2.588453	-0.561152	-0.349515
C	1.581092	-2.118353	1.544937
C	0.346741	-0.103877	1.944459
C	-3.933409	-0.961523	0.200389
C	2.983508	-3.954871	1.082933
C	-1.082552	1.668262	2.476141
H	1.730289	-0.849014	-2.662916
H	2.545437	-2.057674	-1.684531
H	3.491501	0.603385	-2.616181
H	0.804612	2.486848	-1.000209
H	2.931791	1.320815	2.214806
H	4.712571	2.426189	-1.509109
H	4.426696	2.793557	0.933947
H	0.908110	4.940557	-1.286877
H	-0.327675	4.504053	-0.111129
H	-0.791353	4.988127	-1.751595
H	-0.265530	3.400843	-3.719851
H	0.529809	1.850635	-3.404089
H	1.427923	3.351663	-3.231899
H	-1.624621	-2.497319	-0.167206
H	-0.337358	-0.688548	2.554773
H	2.223478	-4.503950	0.527134
H	3.947799	-4.098650	0.603859
H	3.032108	-4.334304	2.103503
H	-1.969707	1.075113	2.251770
H	-1.240349	2.689758	2.138983
H	-0.910300	1.666952	3.553946

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	1.334866
F2	C28	1.331898
F3	C28	1.336413
O4	C13	1.426403
O4	C20	1.322086
O5	C23	1.319662
O5	C15	1.449331
O6	C26	1.328757
O6	C29	1.426385
O7	C30	1.425752
O7	C27	1.323453
O8	C26	1.215715
N9	C20	1.310827
N9	C23	1.324406
N10	C25	1.329321
N10	C23	1.320197
C11	C12	1.400284
C11	C14	1.393091
C11	C13	1.508567
C12	C16	1.396261
C12	C17	1.480991
C13	H31	1.092082
C13	H32	1.090453
C14	C18	1.385247
C14	H33	1.083864
C15	C21	1.512825
C15	C22	1.513909
C15	H34	1.092866
C16	C19	1.384809
C16	H35	1.082857
C17	C26	1.463229
C17	C27	1.347084
C18	C19	1.386842
C18	H36	1.082083
C19	H37	1.081972
C20	C24	1.402131
C21	H40	1.091070
C21	H39	1.090581
C21	H38	1.089724
C22	H42	1.088958
C22	H41	1.091230
C22	H43	1.090309
C24	H44	1.079469
C24	C25	1.370807
C25	C28	1.507182
C27	H45	1.087343
C29	H48	1.089906
C29	H46	1.089975
C29	H47	1.086297
C30	H49	1.090510
C30	H51	1.091483
C30	H50	1.087212

Solvation input


CPCM Dielectric	-0.04062786Eh
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	-1560.12669773	Eh
Nuclear Repulsion	3312.06969281	Eh
Electronic Energy	-4872.19639054	Eh
One Electron Energy	-8728.04980750	Eh
Two Electron Energy	3855.85341696	Eh
Potential Energy	-3114.12388222	Eh
Kinetic Energy	1553.99718448	Eh
Virial Ratio	2.00394435
Dispersion correction	-0.034218424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.24765	-33.75135	2.49630
y	20.91299	-20.18820	0.72479
z	-6.45823	5.88488	-0.57335
μ [Debye]			6.76594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12669773	Eh
Final Single Point Energy	-1560.16091616
CPCM Dielectric	-0.04062786	Eh
Nuclear Repulsion	3312.06969281	Eh
Dispersion correction	-0.034218424	Eh

Report data

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