dithiopyr_CONF45_water

Title:	dithiopyr_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378498
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_CONF45_water
S	3.209029	1.317628	-0.583012
S	-3.405394	0.871084	-1.093423
F	3.349968	-1.778647	0.472610
F	2.163031	-3.425798	-0.215337
F	2.790666	-1.912892	-1.604349
F	-3.384557	-2.005179	0.308857
F	-2.055550	-3.563237	-0.424466
O	2.761589	0.726882	1.937665
O	-3.094340	0.804352	1.518677
N	-0.004446	-1.995815	-0.383417
C	-0.755408	3.094794	0.241847
C	-0.184900	2.008593	1.169492
C	-0.123832	0.611675	0.609263
C	1.099108	-0.042821	0.416896
C	-1.280845	-0.099445	0.266380
C	-0.055282	3.131590	-1.107946
C	-0.647866	4.438192	0.952162
C	1.094971	-1.338507	-0.084570
C	-1.167874	-1.404661	-0.204989
C	2.381971	0.644688	0.796554
C	-2.629913	0.534531	0.439772
C	2.361572	-2.121528	-0.355960
C	-2.369340	-2.257259	-0.560207
C	4.668527	2.033651	0.196632
C	-4.976496	1.562851	-0.545434
H	-0.772631	1.980982	2.089918
H	0.810365	2.330744	1.473889
H	-1.816644	2.907272	0.066594
H	1.007154	3.354721	-0.995394
H	-0.490854	3.905075	-1.742036
H	-0.141403	2.185317	-1.645400
H	-1.086789	5.233055	0.347741
H	-1.167205	4.426900	1.911855
H	0.395416	4.701299	1.140960
H	-2.725468	-2.089173	-1.577351
H	5.267518	1.266999	0.682159
H	4.390382	2.805214	0.910430
H	5.254062	2.486586	-0.600821
H	-5.543660	1.793461	-1.444753
H	-5.533528	0.842388	0.048762
H	-4.821522	2.479731	0.018304

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	C24	1.802961
S1	C20	1.743581
S2	C25	1.801998
S2	C21	1.750807
F3	C22	1.334549
F4	C22	1.326768
F5	C22	1.336460
F6	C23	1.359957
F7	C23	1.349988
O8	C20	1.205404
O9	C21	1.205210
N10	C18	1.315325
N10	C19	1.317142
C11	C12	1.538128
C11	C17	1.523427
C11	H28	1.091833
C11	C16	1.521010
C12	H27	1.089491
C12	C13	1.506309
C12	H26	1.092417
C13	C14	1.400340
C13	C15	1.400693
C14	C20	1.504176
C14	C18	1.389348
C15	C21	1.500658
C15	C19	1.392315
C16	H29	1.091433
C16	H31	1.091653
C16	H30	1.090904
C17	H32	1.090773
C17	H33	1.091261
C17	H34	1.092386
C18	C22	1.513622
C19	C23	1.515462
C23	H35	1.090716
C24	H36	1.087328
C24	H37	1.087282
C24	H38	1.088087
C25	H41	1.087422
C25	H39	1.087948
C25	H40	1.087392

Solvation input


CPCM Dielectric	-0.03319482Eh
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	-2082.24953016	Eh
Nuclear Repulsion	2840.53946023	Eh
Electronic Energy	-4922.78899039	Eh
One Electron Energy	-8521.46343741	Eh
Two Electron Energy	3598.67444703	Eh
Potential Energy	-4158.35000585	Eh
Kinetic Energy	2076.10047569	Eh
Virial Ratio	2.00296183
Dispersion correction	-0.024385586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.31559	8.78320	-0.53239
y	49.89691	-46.94671	2.95020
z	2.20191	-3.93672	-1.73481
μ [Debye]			8.80382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.24953016	Eh
Final Single Point Energy	-2082.27391575
CPCM Dielectric	-0.03319482	Eh
Nuclear Repulsion	2840.53946023	Eh
Dispersion correction	-0.024385586	Eh

Report data

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