dithiopyr_CONF38_octanol

Title:	dithiopyr_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378516
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_CONF38_octanol
S	2.857856	1.247077	-1.834156
S	-3.510958	0.451981	1.324497
F	3.300315	-1.735652	-0.728229
F	2.876580	-2.001453	1.366625
F	2.161063	-3.432819	-0.067244
F	-2.016902	-3.556319	-0.555065
F	-3.309010	-1.846004	-0.950836
O	3.063083	1.026518	0.775985
O	-3.031360	1.218089	-1.143475
N	-0.013306	-2.048445	0.019072
C	-0.608356	2.926304	1.039073
C	-0.167111	2.233511	-0.262554
C	-0.111397	0.732136	-0.189117
C	1.105218	0.045686	-0.146491
C	-1.279031	-0.042297	-0.133359
C	-0.682901	4.427311	0.791009
C	0.318565	2.611511	2.204862
C	1.090528	-1.338887	-0.009406
C	-1.173430	-1.427908	-0.066136
C	2.409358	0.789735	-0.206494
C	-2.626084	0.619937	-0.182285
C	2.367136	-2.140715	0.138920
C	-2.380675	-2.343652	-0.088954
C	4.414825	2.102004	-1.527968
C	-5.064275	1.261934	0.900569
H	0.809637	2.632432	-0.537720
H	-0.838898	2.524560	-1.071334
H	-1.612144	2.583362	1.303777
H	0.295039	4.830995	0.517660
H	-1.018461	4.955130	1.685072
H	-1.378727	4.667449	-0.014853
H	-0.037451	3.097539	3.114665
H	0.377536	1.542145	2.414794
H	1.331072	2.973667	2.015390
H	-2.843663	-2.473436	0.890543
H	5.152372	1.428607	-1.097402
H	4.269692	2.963723	-0.881103
H	4.776120	2.445357	-2.495483
H	-4.902031	2.304718	0.637449
H	-5.566694	0.741435	0.088405
H	-5.690588	1.217113	1.789654

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	1.749170
S1	C24	1.802444
S2	C21	1.755450
S2	C25	1.802369
F3	C22	1.336730
F4	C22	1.336483
F5	C22	1.324576
F6	C23	1.349130
F7	C23	1.360992
O8	C20	1.203614
O9	C21	1.202464
N10	C18	1.312529
N10	C19	1.318414
C11	C16	1.523192
C11	H28	1.093283
C11	C12	1.539121
C11	C17	1.522282
C12	C13	1.504202
C12	H27	1.090932
C12	H26	1.090363
C13	C14	1.397563
C13	C15	1.402221
C14	C18	1.391420
C14	C20	1.502661
C15	C19	1.391254
C15	C21	1.501832
C16	H30	1.091120
C16	H31	1.091446
C16	H29	1.092725
C17	H33	1.091372
C17	H32	1.091198
C17	H34	1.091891
C18	C22	1.514812
C19	C23	1.515437
C23	H35	1.091154
C24	H36	1.087578
C24	H38	1.088352
C24	H37	1.087225
C25	H39	1.087637
C25	H41	1.088462
C25	H40	1.087637

Solvation input


CPCM Dielectric	-0.02712416Eh
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	-2082.25990594	Eh
Nuclear Repulsion	2831.44314348	Eh
Electronic Energy	-4913.70304941	Eh
One Electron Energy	-8503.39862263	Eh
Two Electron Energy	3589.69557321	Eh
Potential Energy	-4158.35504239	Eh
Kinetic Energy	2076.09513645	Eh
Virial Ratio	2.00296941
Dispersion correction	-0.024003399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.24916	8.37510	-0.87406
y	48.01069	-45.68835	2.32234
z	8.82446	-8.30299	0.52147
μ [Debye]			6.44494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.25990594	Eh
Final Single Point Energy	-2082.28390934
CPCM Dielectric	-0.02712416	Eh
Nuclear Repulsion	2831.44314348	Eh
Dispersion correction	-0.024003399	Eh

Report data

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