flutianil_CONF3_gas

Title:	flutianil_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401608
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_CONF3_gas
S	-0.110563	1.330393	-2.612434
S	0.852631	2.560840	0.052757
F	3.600466	3.150816	0.527719
F	2.009273	-2.694638	1.699098
F	1.989819	-2.735696	-0.448056
F	3.831154	-3.074101	0.616687
O	-1.772678	-1.745910	0.060503
N	-2.216637	0.452183	-1.424813
N	-1.679116	1.226277	2.337971
C	-2.265251	-0.202880	-2.723860
C	-1.451624	0.674890	-3.652906
C	-1.070926	1.115073	-1.164634
C	-3.143877	0.068032	-0.423584
C	-2.907558	-1.083944	0.334122
C	-0.609157	1.591834	0.033571
C	-4.278343	0.829051	-0.211763
C	-3.828625	-1.448536	1.307941
C	-5.195346	0.464635	0.760866
C	-4.959253	-0.671800	1.514626
C	2.116336	1.356904	0.343463
C	1.917252	-0.012953	0.360777
C	2.985451	-0.875533	0.580799
C	3.406089	1.830734	0.551112
C	-1.236561	1.376583	1.281534
C	4.263048	-0.378993	0.787205
C	4.474186	0.991264	0.771352
C	2.713275	-2.345708	0.612529
C	-1.431229	-2.852650	0.866799
H	-3.301848	-0.284365	-3.050515
H	-1.842631	-1.209945	-2.660064
H	-1.025883	0.113607	-4.481872
H	-2.040060	1.501898	-4.049434
H	-4.424521	1.721948	-0.805735
H	-3.668302	-2.318334	1.928981
H	-6.074161	1.068887	0.935529
H	-5.659468	-0.962833	2.286129
H	0.917957	-0.399798	0.202832
H	5.099853	-1.040213	0.958679
H	5.460317	1.406090	0.929209
H	-2.182454	-3.645465	0.809245
H	-1.294000	-2.562163	1.911382
H	-0.491933	-3.235841	0.481576

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	C12	1.750653
S1	C11	1.819536
S2	C20	1.769441
S2	C15	1.753900
F3	C23	1.334521
F4	C27	1.340896
F5	C27	1.341760
F6	C27	1.334252
O7	C28	1.411231
O7	C14	1.342020
N8	C13	1.417676
N8	C10	1.455676
N8	C12	1.348988
N9	C24	1.155208
C10	H29	1.089898
C10	C11	1.515122
C10	H30	1.094010
C11	H32	1.089694
C11	H31	1.087878
C12	C15	1.369754
C13	C16	1.382401
C13	C14	1.398933
C14	C17	1.389106
C15	C24	1.413287
C16	C18	1.385533
C16	H33	1.082329
C17	H34	1.080714
C17	C19	1.387212
C18	H35	1.080714
C18	C19	1.383972
C19	H36	1.081766
C20	C23	1.389639
C20	C21	1.384356
C21	C22	1.390505
C21	H37	1.083137
C22	C27	1.495494
C22	C25	1.386149
C23	C26	1.376244
C25	H38	1.080212
C25	C26	1.386519
C26	H39	1.081413
C28	H40	1.093713
C28	H41	1.092872
C28	H42	1.085131

Total SCF energy

	Value	Units
Total Energy	-2113.06826939	Eh
Nuclear Repulsion	3106.57637915	Eh
Electronic Energy	-5219.64464854	Eh
One Electron Energy	-9086.49153873	Eh
Two Electron Energy	3866.84689019	Eh
Potential Energy	-4219.76491588	Eh
Kinetic Energy	2106.69664649	Eh
Virial Ratio	2.00302446
Dispersion correction	-0.025755946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.16473	29.28077	-0.88396
y	-4.71106	3.62212	-1.08894
z	-6.36508	4.46412	-1.90096
μ [Debye]			6.00469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2113.06826939	Eh
Final Single Point Energy	-2113.09402534
Nuclear Repulsion	3106.57637915	Eh
Dispersion correction	-0.025755946	Eh

Report data

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