flutianil_CONF6_octanol

Title:	flutianil_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401595
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_CONF6_octanol
S	-0.271394	2.311592	1.798447
S	0.890030	2.250666	-1.083862
F	3.661633	2.704474	-1.376056
F	2.185560	-2.460381	1.681197
F	1.818696	-3.095580	-0.337452
F	3.797499	-3.240395	0.489845
O	-1.783361	-1.615771	0.729317
N	-2.313182	1.002679	0.965035
N	-1.542424	0.139552	-2.755231
C	-2.518768	1.049756	2.411331
C	-1.717980	2.236389	2.902405
C	-1.144223	1.487660	0.530841
C	-3.149276	0.181184	0.167232
C	-2.866261	-1.186813	0.065294
C	-0.596663	1.397583	-0.732312
C	-4.230527	0.733256	-0.495306
C	-3.690574	-1.986779	-0.718946
C	-5.044921	-0.064794	-1.284657
C	-4.766623	-1.418655	-1.388404
C	2.147307	1.052848	-0.734633
C	1.922810	-0.235277	-0.280326
C	2.998739	-1.087162	-0.045203
C	3.460744	1.455984	-0.936961
C	-1.162203	0.692176	-1.811977
C	4.301820	-0.659499	-0.250257
C	4.535529	0.631457	-0.702270
C	2.708527	-2.469995	0.445382
C	-1.476556	-2.999087	0.703900
H	-2.175201	0.119103	2.869572
H	-3.579508	1.172508	2.624355
H	-2.275366	3.168554	2.821102
H	-1.383630	2.109329	3.929504
H	-4.419663	1.795008	-0.399463
H	-3.500657	-3.045762	-0.829184
H	-5.884490	0.366636	-1.812246
H	-5.393303	-2.053057	-2.001942
H	0.905362	-0.570015	-0.112543
H	5.145954	-1.308979	-0.067100
H	5.543354	0.987077	-0.871460
H	-2.296834	-3.600878	1.102666
H	-0.608243	-3.131262	1.343247
H	-1.236609	-3.343913	-0.304088

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	1.745715
S1	C11	1.821261
S2	C20	1.771292
S2	C15	1.749741
F3	C23	1.338614
F4	C27	1.341948
F5	C27	1.340144
F6	C27	1.334673
O7	C14	1.340748
O7	C28	1.417159
N8	C10	1.461593
N8	C13	1.417885
N8	C12	1.337982
N9	C24	1.157450
C10	C11	1.513444
C10	H30	1.088860
C10	H29	1.092766
C11	H32	1.087597
C11	H31	1.089138
C12	C15	1.379671
C13	C16	1.383056
C13	C14	1.400680
C14	C17	1.390852
C15	C24	1.408230
C16	H33	1.082717
C16	C18	1.386794
C17	C19	1.388820
C17	H34	1.081511
C18	C19	1.386057
C18	H35	1.081369
C19	H36	1.082415
C20	C23	1.388730
C20	C21	1.384218
C21	C22	1.392341
C21	H37	1.084159
C22	C27	1.495702
C22	C25	1.386709
C23	C26	1.374805
C25	C26	1.387625
C25	H38	1.080709
C26	H39	1.082036
C28	H42	1.092025
C28	H40	1.092713
C28	H41	1.086371

Solvation input


CPCM Dielectric	-0.03461500Eh
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	-2113.09442592	Eh
Nuclear Repulsion	3100.95048699	Eh
Electronic Energy	-5214.04491292	Eh
One Electron Energy	-9076.04737036	Eh
Two Electron Energy	3862.00245744	Eh
Potential Energy	-4219.74527958	Eh
Kinetic Energy	2106.65085365	Eh
Virial Ratio	2.00305868
Dispersion correction	-0.025511075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.76147	29.44384	-1.31762
y	-1.36536	1.08043	-0.28493
z	7.32128	-3.85691	3.46436
μ [Debye]			9.44890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2113.09442592	Eh
Final Single Point Energy	-2113.119937
CPCM Dielectric	-0.034615	Eh
Nuclear Repulsion	3100.95048699	Eh
Dispersion correction	-0.025511075	Eh

Report data

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