flutianil_CONF6_water

Title:	flutianil_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401585
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_water
S	-0.259193	2.290842	1.798987
S	0.887297	2.247420	-1.091060
F	3.657322	2.692361	-1.382261
F	2.157633	-2.461005	1.683247
F	1.803857	-3.099576	-0.336764
F	3.776428	-3.244718	0.504354
O	-1.764946	-1.590217	0.728459
N	-2.324099	1.024292	0.958690
N	-1.565698	0.196220	-2.783015
C	-2.520313	1.052791	2.408107
C	-1.699788	2.220097	2.911631
C	-1.145340	1.489343	0.529298
C	-3.152254	0.192577	0.161914
C	-2.853592	-1.172585	0.063086
C	-0.601999	1.400972	-0.736604
C	-4.242139	0.727978	-0.500668
C	-3.667046	-1.985401	-0.719227
C	-5.046694	-0.082883	-1.287405
C	-4.751030	-1.433333	-1.389337
C	2.139382	1.046474	-0.737922
C	1.909512	-0.239364	-0.280357
C	2.983238	-1.092587	-0.040392
C	3.454073	1.445433	-0.938755
C	-1.179650	0.719549	-1.823131
C	4.288060	-0.669088	-0.243333
C	4.526641	0.619763	-0.699072
C	2.688778	-2.473725	0.451306
C	-1.450632	-2.973528	0.707072
H	-2.188499	0.111128	2.850587
H	-3.577395	1.188813	2.628591
H	-2.243475	3.161005	2.847281
H	-1.360279	2.071588	3.933605
H	-4.449982	1.785895	-0.407787
H	-3.463635	-3.042101	-0.824861
H	-5.893283	0.336358	-1.813012
H	-5.370329	-2.077252	-1.999887
H	0.890928	-0.571184	-0.113188
H	5.129569	-1.320309	-0.055629
H	5.535438	0.972598	-0.866455
H	-2.271438	-3.576866	1.100395
H	-0.586016	-3.099871	1.351641
H	-1.204277	-3.316518	-0.299410

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	1.743493
S1	C11	1.821619
S2	C20	1.770507
S2	C15	1.749319
F3	C23	1.338969
F4	C27	1.341624
F5	C27	1.340085
F6	C27	1.334251
O7	C14	1.342493
O7	C28	1.418732
N8	C13	1.418606
N8	C10	1.462916
N8	C12	1.337955
N9	C24	1.159432
C10	C11	1.513077
C10	H30	1.088365
C10	H29	1.092071
C11	H32	1.087084
C11	H31	1.088597
C12	C15	1.380412
C13	C16	1.383300
C13	C14	1.400940
C14	C17	1.390824
C15	C24	1.406613
C16	H33	1.082134
C16	C18	1.386997
C17	C19	1.388830
C17	H34	1.081272
C18	C19	1.386190
C18	H35	1.081082
C19	H36	1.082097
C20	C23	1.388494
C20	C21	1.384047
C21	C22	1.392286
C21	H37	1.084234
C22	C27	1.495331
C22	C25	1.386758
C23	C26	1.374620
C25	C26	1.387716
C25	H38	1.080490
C26	H39	1.081749
C28	H42	1.091485
C28	H40	1.091990
C28	H41	1.085814

Solvation input


CPCM Dielectric	-0.04055492Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2113.08281900	Eh
Nuclear Repulsion	3104.25282130	Eh
Electronic Energy	-5217.33564030	Eh
One Electron Energy	-9082.74734719	Eh
Two Electron Energy	3865.41170689	Eh
Potential Energy	-4219.73697555	Eh
Kinetic Energy	2106.65415654	Eh
Virial Ratio	2.00305160
Dispersion correction	-0.025609039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.56699	29.25279	-1.31419
y	-1.38467	1.03565	-0.34902
z	7.36045	-3.67556	3.68489
μ [Debye]			9.98359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2113.082819	Eh
Final Single Point Energy	-2113.10842804
CPCM Dielectric	-0.04055492	Eh
Nuclear Repulsion	3104.2528213	Eh
Dispersion correction	-0.025609039	Eh

Report data

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