Fluacrypyrim_CONF33_gas

Title:	Fluacrypyrim_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344788
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_gas
F	-4.931242	-0.618458	-0.781551
F	-4.073919	-2.132796	0.481961
F	-4.316779	-0.126294	1.222806
O	0.593037	-1.721810	-1.140933
O	-1.167758	2.462482	-1.346672
O	2.805729	-2.539970	1.012685
O	-0.047536	1.066348	1.765515
O	0.979724	-2.869001	2.258742
N	-0.293815	0.359966	-1.361810
N	-2.496922	0.814319	-0.660333
C	2.462623	-0.091860	-0.866040
C	2.312753	0.114181	0.508638
C	1.819441	-1.212712	-1.644297
C	3.286577	0.760975	-1.593087
C	0.145054	2.992561	-1.614948
C	2.988150	1.179252	1.102618
C	1.425625	-0.707476	1.361848
C	3.961834	1.807325	-0.988604
C	3.808543	2.020556	0.371573
C	-0.432116	-0.895031	-1.013593
C	0.115270	4.428479	-1.132519
C	0.474205	2.882720	-3.091203
C	-1.314790	1.174149	-1.124004
C	-1.627799	-1.404897	-0.491295
C	-2.630042	-0.471786	-0.369641
C	1.679075	-2.136779	1.604648
C	0.335686	-0.190613	1.952632
C	-4.001348	-0.844024	0.142134
C	3.143902	-3.910439	1.157727
C	-1.173633	1.504634	2.506913
H	1.680391	-0.888692	-2.679609
H	2.478464	-2.081229	-1.656373
H	3.389260	0.612109	-2.662042
H	0.881181	2.428358	-1.036699
H	2.870421	1.338779	2.166527
H	4.597000	2.454423	-1.579119
H	4.323996	2.835375	0.862277
H	1.093905	4.885329	-1.279051
H	-0.121601	4.483409	-0.070254
H	-0.619362	5.020199	-1.679827
H	-0.254158	3.420893	-3.699535
H	0.503695	1.844374	-3.417044
H	1.456938	3.316204	-3.279512
H	-1.727320	-2.442569	-0.213581
H	-0.286647	-0.817384	2.588075
H	2.372271	-4.562730	0.746614
H	4.069277	-4.050230	0.604701
H	3.303496	-4.179115	2.202533
H	-2.025877	0.833378	2.386182
H	-1.447876	2.480261	2.114909
H	-0.934886	1.597005	3.569450

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	1.329954
F2	C28	1.334797
F3	C28	1.335097
O4	C13	1.420078
O4	C20	1.323147
O5	C23	1.315675
O5	C15	1.440983
O6	C26	1.335040
O6	C29	1.419008
O7	C30	1.417695
O7	C27	1.327337
O8	C26	1.205438
N9	C20	1.309733
N9	C23	1.327342
N10	C25	1.325250
N10	C23	1.319812
C11	C12	1.398089
C11	C14	1.390980
C11	C13	1.508534
C12	C16	1.394041
C12	C17	1.479893
C13	H31	1.093707
C13	H32	1.090311
C14	C18	1.384276
C14	H33	1.084145
C15	C21	1.515086
C15	C22	1.516487
C15	H34	1.092968
C16	C19	1.383931
C16	H35	1.082225
C17	C26	1.471766
C17	C27	1.343183
C18	C19	1.385297
C18	H36	1.082072
C19	H37	1.081856
C20	C24	1.400863
C21	H40	1.090579
C21	H39	1.089739
C21	H38	1.089913
C22	H42	1.088671
C22	H41	1.090968
C22	H43	1.090474
C24	H44	1.078792
C24	C25	1.374768
C25	C28	1.510283
C27	H45	1.088085
C29	H48	1.090540
C29	H46	1.090831
C29	H47	1.087059
C30	H49	1.091550
C30	H51	1.092940
C30	H50	1.086611

Total SCF energy

	Value	Units
Total Energy	-1560.11149839	Eh
Nuclear Repulsion	3311.82659948	Eh
Electronic Energy	-4871.93809787	Eh
One Electron Energy	-8726.45364865	Eh
Two Electron Energy	3854.51555078	Eh
Potential Energy	-3114.17752938	Eh
Kinetic Energy	1554.06603099	Eh
Virial Ratio	2.00389010
Dispersion correction	-0.034314187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.96202	-35.15444	1.80758
y	19.72692	-19.21908	0.50784
z	-5.88068	5.54899	-0.33169
μ [Debye]			4.84628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11149839	Eh
Final Single Point Energy	-1560.14581257
Nuclear Repulsion	3311.82659948	Eh
Dispersion correction	-0.034314187	Eh

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