flutianil_CONF7_gas

Title:	flutianil_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401605
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_CONF7_gas
S	-0.116827	2.032122	2.008803
S	0.836807	2.352711	-0.907442
F	3.582829	2.781998	-1.454159
F	1.985248	-3.124698	-0.464607
F	3.856187	-3.099246	0.594187
F	2.064064	-2.387459	1.548860
O	-1.791779	-1.712077	0.388163
N	-2.227563	0.824864	1.168302
N	-1.698542	0.365522	-2.646964
C	-2.257366	0.593785	2.605202
C	-1.443944	1.719035	3.213226
C	-1.084416	1.373015	0.707535
C	-3.164699	0.162147	0.336346
C	-2.931944	-1.160452	-0.055513
C	-0.625958	1.444926	-0.580684
C	-4.301421	0.830133	-0.079089
C	-3.858286	-1.790402	-0.877044
C	-5.225437	0.199594	-0.896638
C	-4.992502	-1.106607	-1.290089
C	2.104649	1.132896	-0.720833
C	1.910727	-0.160842	-0.267280
C	2.991871	-1.025207	-0.124206
C	3.399560	1.530232	-1.028533
C	-1.252192	0.842452	-1.694506
C	4.274180	-0.606192	-0.443107
C	4.478863	0.686702	-0.901858
C	2.733589	-2.408773	0.387521
C	-1.455097	-3.006466	-0.060709
H	-1.823666	-0.381714	2.843913
H	-3.289822	0.606679	2.953529
H	-2.036532	2.624007	3.344016
H	-1.005651	1.440691	4.169076
H	-4.443279	1.857541	0.229957
H	-3.699070	-2.801169	-1.224529
H	-6.107571	0.726421	-1.231534
H	-5.697268	-1.608209	-1.939581
H	0.906044	-0.486760	-0.026729
H	5.121723	-1.267413	-0.337654
H	5.469171	1.038940	-1.156035
H	-1.324673	-3.034578	-1.145114
H	-2.205530	-3.746282	0.230539
H	-0.513690	-3.261835	0.413777

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	1.750414
S1	C11	1.819312
S2	C20	1.769236
S2	C15	1.752292
F3	C23	1.334790
F4	C27	1.341151
F5	C27	1.334050
F6	C27	1.340681
O7	C28	1.410774
O7	C14	1.342056
N8	C13	1.417592
N8	C10	1.455667
N8	C12	1.348911
N9	C24	1.154932
C10	H30	1.089708
C10	C11	1.515763
C10	H29	1.093927
C11	H31	1.089606
C11	H32	1.087762
C12	C15	1.369256
C13	C16	1.382363
C13	C14	1.398927
C14	C17	1.389194
C15	C24	1.412708
C16	H33	1.082220
C16	C18	1.385558
C17	H34	1.080623
C17	C19	1.387310
C18	H35	1.080677
C18	C19	1.383916
C19	H36	1.081730
C20	C23	1.389010
C20	C21	1.384584
C21	H37	1.083271
C21	C22	1.391571
C22	C25	1.386213
C22	C27	1.497608
C23	C26	1.375676
C25	C26	1.387055
C25	H38	1.080122
C26	H39	1.081382
C28	H41	1.093299
C28	H40	1.092582
C28	H42	1.084711

Total SCF energy

	Value	Units
Total Energy	-2113.06772464	Eh
Nuclear Repulsion	3109.75755267	Eh
Electronic Energy	-5222.82527732	Eh
One Electron Energy	-9092.83820277	Eh
Two Electron Energy	3870.01292545	Eh
Potential Energy	-4219.77448679	Eh
Kinetic Energy	2106.70676215	Eh
Virial Ratio	2.00301939
Dispersion correction	-0.025806755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.27038	29.39332	-0.87706
y	-2.56393	2.14117	-0.42276
z	6.19904	-4.09376	2.10529
μ [Debye]			5.89576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2113.06772464	Eh
Final Single Point Energy	-2113.0935314
Nuclear Repulsion	3109.75755267	Eh
Dispersion correction	-0.025806755	Eh

Report data

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