flutianil_CONF5_octanol

Title:	flutianil_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401596
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_CONF5_octanol
S	-0.202581	2.284277	1.788220
S	0.865282	2.223417	-1.130407
F	3.627967	2.690755	-1.470387
F	1.877888	-3.126298	-0.375173
F	3.845401	-3.219389	0.485820
F	2.197883	-2.459154	1.642540
O	-1.785471	-1.618784	0.743123
N	-2.283754	1.000278	1.015657
N	-1.640699	0.133175	-2.723350
C	-2.438756	1.039770	2.468625
C	-1.612548	2.217439	2.938738
C	-1.121945	1.471038	0.547119
C	-3.155069	0.192060	0.241853
C	-2.887526	-1.177313	0.120051
C	-0.611625	1.374092	-0.731098
C	-4.252948	0.758375	-0.380138
C	-3.744703	-1.964761	-0.641263
C	-5.099971	-0.026958	-1.147864
C	-4.837554	-1.382430	-1.270160
C	2.134243	1.035741	-0.788882
C	1.925520	-0.249089	-0.317299
C	3.011439	-1.089934	-0.087626
C	3.441784	1.446019	-1.014338
C	-1.217812	0.677436	-1.793690
C	4.308247	-0.654396	-0.314258
C	4.525977	0.632908	-0.783969
C	2.740999	-2.472406	0.415227
C	-1.476528	-3.000171	0.678468
H	-2.085813	0.103858	2.908743
H	-3.490472	1.168392	2.719498
H	-2.164504	3.154572	2.880050
H	-1.245843	2.082607	3.953745
H	-4.429885	1.820946	-0.270587
H	-3.567870	-3.024415	-0.766115
H	-5.953076	0.415385	-1.643814
H	-5.489868	-2.006770	-1.867132
H	0.912935	-0.590045	-0.132640
H	5.159714	-1.294635	-0.133209
H	5.528657	0.994455	-0.970132
H	-0.585762	-3.142446	1.283855
H	-1.270940	-3.322758	-0.344522
H	-2.280560	-3.613055	1.093164

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	1.745543
S1	C11	1.821034
S2	C20	1.771292
S2	C15	1.749873
F3	C23	1.338661
F4	C27	1.340622
F5	C27	1.335167
F6	C27	1.342180
O7	C28	1.416988
O7	C14	1.340761
N8	C10	1.461746
N8	C13	1.418160
N8	C12	1.338261
N9	C24	1.157290
C10	H29	1.092796
C10	H30	1.088847
C10	C11	1.513450
C11	H32	1.087608
C11	H31	1.089182
C12	C15	1.379733
C13	C16	1.383085
C13	C14	1.400570
C14	C17	1.390836
C15	C24	1.407798
C16	H33	1.082758
C16	C18	1.386939
C17	C19	1.388864
C17	H34	1.081538
C18	C19	1.386046
C18	H35	1.081398
C19	H36	1.082446
C20	C23	1.388820
C20	C21	1.384465
C21	C22	1.392476
C21	H37	1.084287
C22	C27	1.495737
C22	C25	1.386639
C23	C26	1.374661
C25	C26	1.387511
C25	H38	1.080593
C26	H39	1.082007
C28	H41	1.092171
C28	H42	1.092734
C28	H40	1.086370

Solvation input


CPCM Dielectric	-0.03453647Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2113.09438896	Eh
Nuclear Repulsion	3099.74973437	Eh
Electronic Energy	-5212.84412334	Eh
One Electron Energy	-9073.62786759	Eh
Two Electron Energy	3860.78374426	Eh
Potential Energy	-4219.74194434	Eh
Kinetic Energy	2106.64755538	Eh
Virial Ratio	2.00306023
Dispersion correction	-0.025487930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.68744	29.48569	-1.20175
y	-1.22137	0.95451	-0.26686
z	7.87381	-4.38075	3.49305
μ [Debye]			9.41387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2113.09438896	Eh
Final Single Point Energy	-2113.11987689
CPCM Dielectric	-0.03453647	Eh
Nuclear Repulsion	3099.74973437	Eh
Dispersion correction	-0.025487930	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License