flutianil_CONF1_gas

Title:	flutianil_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401614
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14F4N2OS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
flutianil_CONF1_gas
S	-0.053168	1.389843	-2.437400
S	0.822569	2.504759	0.287801
F	3.556170	3.096705	0.792054
F	2.377025	-2.954223	1.313563
F	1.913909	-2.654206	-0.762589
F	3.945970	-3.030706	-0.154774
O	-1.679722	-1.575464	0.501642
N	-2.131107	0.337026	-1.341812
N	-1.835260	1.202386	2.439826
C	-2.360606	0.151187	-2.767612
C	-0.990081	0.172660	-3.410301
C	-1.038646	1.059261	-1.024198
C	-3.150493	-0.030234	-0.430087
C	-2.909386	-1.042987	0.504576
C	-0.633427	1.529444	0.197241
C	-4.388218	0.587352	-0.492324
C	-3.929529	-1.405607	1.376647
C	-5.406122	0.212526	0.368656
C	-5.165007	-0.781606	1.301414
C	2.110141	1.300643	0.433279
C	1.943426	-0.065511	0.279329
C	3.039893	-0.917807	0.345489
C	3.393651	1.779526	0.660365
C	-1.327845	1.337346	1.410577
C	4.311348	-0.415259	0.578787
C	4.488620	0.949198	0.740549
C	2.824548	-2.388724	0.181311
C	-1.305291	-2.387841	1.594212
H	-2.990021	0.952730	-3.168217
H	-2.871223	-0.797596	-2.930310
H	-0.499075	-0.798224	-3.346458
H	-1.025947	0.486720	-4.451274
H	-4.546816	1.382212	-1.210394
H	-3.770247	-2.164005	2.129818
H	-6.367514	0.704075	0.321843
H	-5.944241	-1.076307	1.991422
H	0.947915	-0.454874	0.107315
H	5.170174	-1.068732	0.630064
H	5.469035	1.368626	0.920196
H	-0.258171	-2.637038	1.451548
H	-1.879674	-3.317945	1.628468
H	-1.418086	-1.855508	2.541764

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.818207
S1	C12	1.754306
S2	C20	1.768870
S2	C15	1.754812
F3	C23	1.333685
F4	C27	1.342408
F5	C27	1.338167
F6	C27	1.335171
O7	C28	1.412043
O7	C14	1.340005
N8	C13	1.416076
N8	C10	1.456060
N8	C12	1.347580
N9	C24	1.155438
C10	H29	1.095043
C10	H30	1.089674
C10	C11	1.513885
C11	H32	1.087908
C11	H31	1.089853
C12	C15	1.370105
C13	C16	1.384648
C13	C14	1.399070
C14	C17	1.390213
C15	C24	1.411135
C16	C18	1.384886
C16	H33	1.082857
C17	C19	1.386161
C17	H34	1.080650
C18	H35	1.080780
C18	C19	1.384367
C19	H36	1.081742
C20	C21	1.384872
C20	C23	1.388631
C21	C22	1.390333
C21	H37	1.082698
C22	C25	1.386932
C22	C27	1.495635
C23	C26	1.376529
C25	H38	1.080388
C25	C26	1.385401
C26	H39	1.081391
C28	H41	1.093701
C28	H42	1.092683
C28	H40	1.085777

Total SCF energy

	Value	Units
Total Energy	-2113.06685751	Eh
Nuclear Repulsion	3111.81993054	Eh
Electronic Energy	-5224.88678805	Eh
One Electron Energy	-9096.80100663	Eh
Two Electron Energy	3871.91421858	Eh
Potential Energy	-4219.76719794	Eh
Kinetic Energy	2106.70034042	Eh
Virial Ratio	2.00302203
Dispersion correction	-0.025841558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.18705	29.47679	-0.71027
y	-3.74521	2.75780	-0.98740
z	-4.10877	2.24924	-1.85953
μ [Debye]			5.64788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2113.06685751	Eh
Final Single Point Energy	-2113.09269907
Nuclear Repulsion	3111.81993054	Eh
Dispersion correction	-0.025841558	Eh

Report data

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