/low-field_CCS Flufenacet_C1

Title:	/low-field_CCS Flufenacet_C1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495164
Program:	Orca 6.0.1 - RELEASE
Author:	Haack, Alexander: Ieritano, Christian
Formula:	C14H14F4N3O2S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/low-field_CCS Flufenacet_C1
S	-2.144170	-0.952112	0.493355
F	6.308267	-2.065994	0.737244
F	-6.043984	-0.556308	0.146137
F	-4.835460	-1.221446	1.815343
F	-4.870761	0.866843	1.270065
O	-0.431855	-1.265707	-1.599514
O	-0.272595	1.187124	-0.862980
N	1.931482	1.129004	-0.277970
N	-2.598592	-0.710276	-1.950966
N	-3.809898	-0.509293	-1.402694
C	2.004912	2.593223	-0.030261
C	3.073195	0.299358	-0.014144
C	3.138109	3.225536	-0.822530
C	2.107599	2.884111	1.459956
C	0.773603	0.587295	-0.664200
C	0.753674	-0.940509	-0.851992
C	4.013030	0.069565	-1.012425
C	3.240334	-0.271345	1.241800
C	5.112180	-0.733039	-0.763689
C	4.335828	-1.076698	1.503880
C	5.253976	-1.293291	0.493345
C	-1.584765	-0.930754	-1.129988
C	-3.723992	-0.600759	-0.132219
C	-4.912818	-0.371182	0.790531
H	1.055988	2.974829	-0.401346
H	3.107175	4.306026	-0.687678
H	4.114472	2.878791	-0.481866
H	3.043739	3.019757	-1.888840
H	3.048339	2.520152	1.875627
H	1.280794	2.433070	2.009770
H	2.069720	3.960454	1.623787
H	1.576053	-1.317319	-1.450262
H	0.747512	-1.465844	0.105884
H	3.882690	0.522261	-1.986947
H	2.514126	-0.077053	2.021208
H	5.856970	-0.925309	-1.523436
H	4.489130	-1.528413	2.474085
H	-2.501698	-0.643390	-2.954918

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	C23	1.735117
S1	C22	1.717158
F2	C21	1.329694
F3	C24	1.314934
F4	C24	1.333856
F5	C24	1.328318
O6	C22	1.289127
O6	C16	1.438757
O7	C15	1.222227
N8	C11	1.486839
N8	C15	1.335405
N8	C12	1.435766
N9	C22	1.323050
N9	H38	1.010832
N9	N10	1.344715
N10	C23	1.276657
C11	C14	1.521810
C11	C13	1.520410
C11	H25	1.088018
C12	C17	1.390201
C12	C18	1.389616
C13	H27	1.090674
C13	H26	1.089312
C13	H28	1.090077
C14	H29	1.090981
C14	H31	1.089399
C14	H30	1.090569
C15	C16	1.539431
C16	H33	1.092493
C16	H32	1.084537
C17	C19	1.383537
C17	H34	1.082412
C18	C20	1.384697
C18	H35	1.082869
C19	C21	1.383518
C19	H36	1.081155
C20	H37	1.081132
C20	C21	1.382422
C23	C24	1.522327

Total SCF energy

	Value	Units
Total Energy	-1654.07943442074065	Eh
Nuclear Repulsion	2324.40649472556015	Eh
Electronic Energy	-3978.48593112808794	Eh
One Electron Energy	-6869.98179758792594	Eh
Two Electron Energy	2891.49586645983800	Eh
Potential Energy	-3302.67585048068850	Eh
Kinetic Energy	1648.59641605994807	Eh
Virial Ratio	2.00332587060567

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	41.051178786	-40.920895474	0.130283312
y	19.228342855	-19.855615356	-0.627272501
z	-4.947422864	3.861522987	-1.085899877
μ [Debye]			3.204705406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1654.07943442	Eh
Dispersion correction	-0.01878406	Eh
Final Single Point Energy	-1654.11317962	Eh
Nuclear Repulsion	2324.40649473	Eh
Zero point vibrational energy	0.28152465	Eh


Total enthalpy	-1653.8084682	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03575042	Eh
Rotational entropy	0.01696555	Eh
Translational entropy	0.02070235	Eh
Final entropy	0.07341832	Eh
Final Gibbs free energy	-1653.88188652	Eh

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