pyraflufen-ethyl_CONF16_gas

Title:	pyraflufen-ethyl_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362844
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13Cl2F3N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pyraflufen-ethyl_CONF16_gas
Cl	-1.254148	1.330088	-1.038716
Cl	4.783980	-1.859739	0.559492
F	0.254342	-3.716690	-0.511167
F	-3.960927	1.888770	0.634674
F	-5.229690	0.264722	1.258594
O	3.287313	0.520959	1.081309
O	-4.268530	0.160047	-0.752246
O	2.683482	2.046305	-1.004727
O	1.552235	3.525484	0.247764
N	-3.199129	-1.788176	0.064578
N	-1.985813	-2.255426	0.310623
C	-1.135831	-1.289833	0.007891
C	0.309637	-1.454952	0.157450
C	-1.840865	-0.157250	-0.450599
C	-3.160395	-0.520101	-0.384404
C	1.096727	-0.378525	0.571192
C	0.951834	-2.654954	-0.107578
C	2.473623	-0.477385	0.690670
C	2.321021	-2.788053	0.015839
C	3.079647	-1.703163	0.409650
C	-4.353208	-2.615282	0.317656
C	2.740617	1.778634	1.344917
C	-4.834532	0.979549	0.186578
C	2.242008	2.550503	0.131148
C	2.279095	2.678564	-2.225241
C	3.114254	3.899621	-2.544443
H	0.594123	0.546055	0.815942
H	2.792659	-3.735807	-0.203667
H	-4.083349	-3.643778	0.097999
H	-5.173799	-2.317018	-0.328878
H	-4.670400	-2.541814	1.356322
H	1.930153	1.743739	2.081217
H	3.544690	2.364484	1.795829
H	-5.691927	1.468661	-0.273216
H	1.218884	2.931816	-2.181217
H	2.411354	1.909284	-2.984176
H	4.176287	3.657557	-2.574332
H	2.833245	4.280399	-3.526862
H	2.955434	4.698020	-1.821994

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.703612
Cl2	C20	1.718057
F3	C17	1.332915
F4	C23	1.338155
F5	C23	1.347719
O6	C22	1.396464
O6	C18	1.345876
O7	C15	1.351248
O7	C23	1.368697
O8	C24	1.318835
O8	C25	1.432807
O9	C24	1.199989
N10	N11	1.323252
N10	C21	1.442238
N10	C15	1.345771
N11	C12	1.321547
C12	C14	1.410684
C12	C13	1.462535
C13	C16	1.396205
C13	C17	1.386601
C14	C15	1.370110
C16	C18	1.385601
C16	H27	1.080445
C17	C19	1.381166
C18	C20	1.395983
C19	H28	1.081140
C19	C20	1.381154
C21	H29	1.085761
C21	H31	1.088501
C21	H30	1.086433
C22	H32	1.095540
C22	C24	1.522376
C22	H33	1.092280
C23	H34	1.088929
C25	H35	1.090927
C25	C26	1.513394
C25	H36	1.088699
C26	H37	1.089680
C26	H38	1.090461
C26	H39	1.088392

Total SCF energy

	Value	Units
Total Energy	-2209.90263673	Eh
Nuclear Repulsion	2820.86725428	Eh
Electronic Energy	-5030.76989101	Eh
One Electron Energy	-8653.38438999	Eh
Two Electron Energy	3622.61449898	Eh
Potential Energy	-4413.69952764	Eh
Kinetic Energy	2203.79689091	Eh
Virial Ratio	2.00277056
Dispersion correction	-0.020927561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.20480	-7.54948	-1.34469
y	13.20933	-12.98146	0.22787
z	-7.53589	6.96624	-0.56966
μ [Debye]			3.75689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90263673	Eh
Final Single Point Energy	-2209.92356429
Nuclear Repulsion	2820.86725428	Eh
Dispersion correction	-0.020927561	Eh

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