Fluacrypyrim_CONF20_gas

Title:	Fluacrypyrim_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344792
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_CONF20_gas
F	-3.271146	-2.445984	0.544467
F	-4.490584	-1.541109	-0.980983
F	-3.066198	-3.069594	-1.502762
O	1.107212	-0.439597	-1.994509
O	-1.830531	2.394198	-0.107308
O	2.111776	2.163870	1.053984
O	1.264120	-2.411755	0.986551
O	0.289810	1.399261	2.098887
N	-0.403636	1.013866	-1.085273
N	-2.534090	0.244859	-0.425142
C	3.261626	-0.026406	-1.006667
C	3.074024	-0.317894	0.349749
C	2.156467	0.526307	-1.859932
C	4.506949	-0.244068	-1.581982
C	-2.999297	2.671767	0.682631
C	4.142494	-0.821610	1.082902
C	1.775339	-0.131416	1.039640
C	5.568645	-0.737389	-0.839217
C	5.383537	-1.028759	0.500817
C	-0.093866	-0.183178	-1.514163
C	-4.175005	2.999559	-0.217453
C	-2.616109	3.817079	1.597430
C	-1.606954	1.175820	-0.545303
C	-1.007690	-1.253424	-1.478632
C	-2.214250	-0.951609	-0.906984
C	1.295121	1.195682	1.462274
C	0.978011	-1.167391	1.340309
C	-3.276591	-2.007515	-0.720893
C	1.692591	3.495396	1.315095
C	0.349535	-3.405387	1.408763
H	1.763348	1.458042	-1.457068
H	2.525358	0.725588	-2.867320
H	4.648595	-0.026588	-2.633991
H	-3.235068	1.790153	1.282744
H	3.995965	-1.044842	2.131898
H	6.530512	-0.897244	-1.307933
H	6.200443	-1.417137	1.094557
H	-4.441571	2.153610	-0.849226
H	-3.954531	3.858348	-0.853183
H	-5.046776	3.247656	0.388813
H	-1.761979	3.546369	2.217380
H	-3.450422	4.060464	2.255357
H	-2.366757	4.714402	1.028787
H	-0.745663	-2.228765	-1.858008
H	0.047959	-0.997867	1.880027
H	1.587357	3.684253	2.383855
H	2.470764	4.137674	0.911156
H	0.744234	3.713532	0.822980
H	0.657228	-4.337829	0.942785
H	-0.671426	-3.174471	1.096792
H	0.368197	-3.531029	2.494127

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	1.339187
F2	C28	1.326258
F3	C28	1.335513
O4	C13	1.432486
O4	C20	1.318739
O5	C23	1.313876
O5	C15	1.437728
O6	C29	1.420161
O6	C26	1.330795
O7	C30	1.414932
O7	C27	1.324932
O8	C26	1.207216
N9	C23	1.328823
N9	C20	1.308747
N10	C23	1.319359
N10	C25	1.328911
C11	C14	1.388954
C11	C13	1.501642
C11	C12	1.400009
C12	C16	1.390277
C12	C17	1.482331
C13	H32	1.091157
C13	H31	1.088564
C14	H33	1.083552
C14	C18	1.386457
C15	C21	1.516538
C15	C22	1.515068
C15	H34	1.092230
C16	H35	1.082449
C16	C19	1.386334
C17	C26	1.473234
C17	C27	1.341409
C18	C19	1.383782
C18	H36	1.081867
C19	H37	1.081989
C20	C24	1.407751
C21	H39	1.091000
C21	H40	1.090456
C21	H38	1.088956
C22	H43	1.091201
C22	H41	1.089569
C22	H42	1.090038
C24	C25	1.368817
C24	H44	1.078830
C25	C28	1.509349
C27	H45	1.088591
C29	H47	1.086849
C29	H46	1.090408
C29	H48	1.090478
C30	H51	1.092771
C30	H49	1.086857
C30	H50	1.092250

Total SCF energy

	Value	Units
Total Energy	-1560.11504331	Eh
Nuclear Repulsion	3244.60429012	Eh
Electronic Energy	-4804.71933343	Eh
One Electron Energy	-8592.58171393	Eh
Two Electron Energy	3787.86238050	Eh
Potential Energy	-3114.18377464	Eh
Kinetic Energy	1554.06873133	Eh
Virial Ratio	2.00389063
Dispersion correction	-0.031170880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.53725	-14.76462	0.77263
y	24.97724	-24.96649	0.01075
z	10.95538	-10.85767	0.09771
μ [Debye]			1.97969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11504331	Eh
Final Single Point Energy	-1560.14621419
Nuclear Repulsion	3244.60429012	Eh
Dispersion correction	-0.031170880	Eh

Report data

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