dithiopyr_CONF18_water

Title:	dithiopyr_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378508
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F5NO2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
dithiopyr_CONF18_water
S	2.906366	1.061271	-1.565887
S	-3.093309	1.028113	-1.520415
F	3.482218	-1.451252	0.650621
F	2.375157	-3.289510	0.630927
F	2.837557	-2.300427	-1.220762
F	-3.179827	-2.139709	-0.783043
F	-2.789326	-2.582207	1.319706
O	2.866807	1.375478	1.059755
O	-3.405670	0.355856	0.997395
N	0.109956	-2.108513	0.114158
C	-0.793661	2.695003	1.558078
C	-0.275796	2.167204	0.206315
C	-0.145616	0.671539	0.136248
C	1.110017	0.049031	0.129135
C	-1.265146	-0.164984	0.090593
C	-0.878067	4.213888	1.488371
C	0.063279	2.254088	2.735801
C	1.177217	-1.336676	0.119569
C	-1.081212	-1.545699	0.096864
C	2.356855	0.887472	0.085124
C	-2.662344	0.388302	0.047956
C	2.481208	-2.100243	0.051937
C	-2.217381	-2.533537	0.088167
C	4.417592	2.035698	-1.399040
C	-4.787874	1.566808	-1.215469
H	0.681294	2.644705	-0.007172
H	-0.951476	2.506211	-0.580821
H	-1.804459	2.312620	1.716935
H	0.109945	4.653577	1.334103
H	-1.281370	4.623551	2.415328
H	-1.521708	4.544883	0.671791
H	-0.378234	2.601825	3.669941
H	0.149253	1.168718	2.806147
H	1.069254	2.669902	2.674360
H	-1.875872	-3.531417	-0.184631
H	5.257325	1.451827	-1.766829
H	4.587812	2.293865	-0.356331
H	4.320312	2.946816	-1.983418
H	-5.419314	0.724037	-0.944334
H	-4.822261	2.329204	-0.441142
H	-5.148842	1.993315	-2.148651

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	C20	1.748715
S1	C24	1.805865
S2	C25	1.804088
S2	C21	1.747821
F3	C22	1.334778
F4	C22	1.326964
F5	C22	1.336720
F6	C23	1.356617
F7	C23	1.358741
O8	C20	1.203373
O9	C21	1.206242
N10	C18	1.317121
N10	C19	1.317551
C11	C12	1.540785
C11	C16	1.522825
C11	H28	1.092321
C11	C17	1.521770
C12	H26	1.090690
C12	C13	1.502954
C12	H27	1.091353
C13	C14	1.401492
C13	C15	1.398286
C14	C18	1.387368
C14	C20	1.503172
C15	C19	1.392927
C15	C21	1.503365
C16	H30	1.090746
C16	H31	1.091162
C16	H29	1.092379
C17	H33	1.091040
C17	H34	1.090258
C17	H32	1.090171
C18	C22	1.512614
C19	C23	1.505583
C23	H35	1.089409
C24	H37	1.087597
C24	H38	1.086783
C24	H36	1.086888
C25	H40	1.087204
C25	H41	1.087674
C25	H39	1.087425

Solvation input


CPCM Dielectric	-0.03053643Eh
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	-2082.24985230	Eh
Nuclear Repulsion	2835.29663658	Eh
Electronic Energy	-4917.54648888	Eh
One Electron Energy	-8511.31760318	Eh
Two Electron Energy	3593.77111430	Eh
Potential Energy	-4158.35995208	Eh
Kinetic Energy	2076.11009978	Eh
Virial Ratio	2.00295733
Dispersion correction	-0.023804858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.16224	9.13921	-0.02303
y	44.84897	-42.70713	2.14184
z	5.90027	-7.87520	-1.97493
μ [Debye]			7.40548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.2498523	Eh
Final Single Point Energy	-2082.27365716
CPCM Dielectric	-0.03053643	Eh
Nuclear Repulsion	2835.29663658	Eh
Dispersion correction	-0.023804858	Eh

Report data

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