Fluacrypyrim_CONF1_gas

Title:	Fluacrypyrim_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344804
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_CONF1_gas
F	-3.068230	-3.053598	0.335026
F	-4.461831	-1.409771	0.331531
F	-3.995188	-2.431516	-1.504293
O	1.018524	-0.953258	-1.719386
O	-1.781820	2.381220	-0.560444
O	1.355079	-1.728511	1.772472
O	2.291141	2.561599	0.219817
O	-0.151909	-0.112213	2.095431
N	-0.424260	0.750207	-1.205004
N	-2.602479	0.253806	-0.448032
C	3.236446	-0.352870	-1.003112
C	3.131502	-0.157398	0.378938
C	2.097597	-0.035064	-1.929924
C	4.420693	-0.849665	-1.533257
C	-2.952410	2.857727	0.127944
C	4.217244	-0.470736	1.187751
C	1.894109	0.387029	0.983791
C	5.501060	-1.150399	-0.718809
C	5.396388	-0.961249	0.648789
C	-0.169962	-0.530891	-1.332419
C	-3.130722	4.300735	-0.296158
C	-2.761547	2.707508	1.626185
C	-1.618400	1.081113	-0.735123
C	-1.132858	-1.515098	-1.057144
C	-2.340503	-1.032934	-0.623725
C	0.923864	-0.473547	1.678071
C	1.545872	1.676754	0.865132
C	-3.483955	-1.982662	-0.352272
C	0.470983	-2.662117	2.373379
C	1.685339	3.823184	-0.005000
H	1.751422	0.990088	-1.815097
H	2.414943	-0.166673	-2.966117
H	4.498567	-1.006875	-2.602547
H	-3.815819	2.270113	-0.190165
H	4.137186	-0.317526	2.256100
H	6.415567	-1.534036	-1.151293
H	6.231069	-1.192781	1.297176
H	-3.265148	4.386589	-1.374160
H	-2.273683	4.910824	-0.006569
H	-4.014370	4.718741	0.185431
H	-2.585349	1.671218	1.911714
H	-3.653927	3.050239	2.150208
H	-1.918880	3.307988	1.974000
H	-0.913070	-2.565563	-1.175434
H	0.615273	2.030835	1.302058
H	0.240092	-2.394835	3.405180
H	-0.465182	-2.744558	1.819555
H	0.988908	-3.617335	2.354453
H	2.397619	4.419576	-0.569341
H	1.467511	4.334348	0.936531
H	0.763256	3.720290	-0.579695

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	1.338697
F2	C28	1.323643
F3	C28	1.337902
O4	C13	1.432412
O4	C20	1.319332
O5	C15	1.439173
O5	C23	1.321929
O6	C29	1.419273
O6	C26	1.330336
O7	C27	1.324692
O7	C30	1.417440
O8	C26	1.209148
N9	C23	1.325239
N9	C20	1.312293
N10	C25	1.324839
N10	C23	1.317296
C11	C14	1.389352
C11	C13	1.502318
C11	C12	1.399745
C12	C17	1.481010
C12	C16	1.389674
C13	H32	1.091662
C13	H31	1.088099
C14	H33	1.083587
C14	C18	1.385987
C15	C22	1.517801
C15	C21	1.514572
C15	H34	1.091769
C16	H35	1.082244
C16	C19	1.386169
C17	C27	1.341171
C17	C26	1.471051
C18	C19	1.384579
C18	H36	1.081916
C19	H37	1.081991
C20	C24	1.404140
C21	H39	1.091140
C21	H38	1.089738
C21	H40	1.089721
C22	H43	1.091622
C22	H41	1.089252
C22	H42	1.090141
C24	H44	1.079711
C24	C25	1.370672
C25	C28	1.511010
C27	H45	1.087333
C29	H48	1.086759
C29	H47	1.090836
C29	H46	1.090579
C30	H51	1.091375
C30	H49	1.086971
C30	H50	1.093260

Total SCF energy

	Value	Units
Total Energy	-1560.11413302	Eh
Nuclear Repulsion	3245.53831231	Eh
Electronic Energy	-4805.65244534	Eh
One Electron Energy	-8594.55772488	Eh
Two Electron Energy	3788.90527954	Eh
Potential Energy	-3114.18298055	Eh
Kinetic Energy	1554.06884753	Eh
Virial Ratio	2.00388997
Dispersion correction	-0.031386430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.36887	-18.45811	0.91076
y	29.28028	-28.28901	0.99127
z	7.49413	-7.62284	-0.12870
μ [Debye]			3.43722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11413302	Eh
Final Single Point Energy	-1560.14551945
Nuclear Repulsion	3245.53831231	Eh
Dispersion correction	-0.031386430	Eh

Report data

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