dithiopyr_CONF23_octanol

Title:	dithiopyr_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378521
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_CONF23_octanol
S	2.996253	1.529458	-1.000400
S	-3.119157	0.701281	1.812485
F	3.410276	-1.598379	-0.817125
F	2.896424	-2.460806	1.086121
F	2.278042	-3.420593	-0.737865
F	-2.652613	-2.302388	-1.819766
F	-3.328443	-2.199349	0.254151
O	2.980862	0.624878	1.466704
O	-3.292415	0.582536	-0.808737
N	0.069797	-2.160345	-0.311330
C	-0.907650	2.951756	-0.345068
C	-0.159812	2.026660	0.632965
C	-0.094938	0.564292	0.277302
C	1.138118	-0.086754	0.153797
C	-1.242066	-0.214982	0.083054
C	-0.535007	2.706318	-1.800669
C	-0.627486	4.395540	0.053060
C	1.158035	-1.449925	-0.117028
C	-1.103300	-1.563083	-0.231071
C	2.423355	0.655739	0.400145
C	-2.618725	0.378901	0.167927
C	2.446677	-2.243303	-0.154306
C	-2.259456	-2.481910	-0.531482
C	4.514158	2.255548	-0.353968
C	-4.752874	1.413629	1.546195
H	-0.611710	2.118210	1.624245
H	0.851765	2.416258	0.746918
H	-1.982946	2.796180	-0.236772
H	-1.087634	3.383685	-2.453720
H	-0.764123	1.690202	-2.127287
H	0.528707	2.878469	-1.973926
H	-1.198913	5.087997	-0.566819
H	-0.897794	4.585344	1.093573
H	0.430948	4.639537	-0.065847
H	-1.979213	-3.525804	-0.388501
H	5.214536	1.483756	-0.042048
H	4.307273	2.933098	0.471205
H	4.957143	2.821386	-1.171708
H	-5.404862	0.716978	1.022909
H	-5.169232	1.609749	2.533476
H	-4.688659	2.352684	0.999523

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	1.802531
S1	C20	1.747319
S2	C25	1.802049
S2	C21	1.748980
F3	C22	1.335582
F4	C22	1.337251
F5	C22	1.324761
F6	C23	1.358851
F7	C23	1.356390
O8	C20	1.203875
O9	C21	1.203826
N10	C18	1.314044
N10	C19	1.318833
C11	H28	1.091876
C11	C17	1.523650
C11	C12	1.540004
C11	C16	1.522458
C12	H26	1.093265
C12	H27	1.089982
C12	C13	1.506395
C13	C14	1.399836
C13	C15	1.400322
C14	C20	1.504599
C14	C18	1.389956
C15	C21	1.501696
C15	C19	1.391153
C16	H31	1.091394
C16	H30	1.091634
C16	H29	1.091191
C17	H33	1.091677
C17	H32	1.090997
C17	H34	1.092683
C18	C22	1.513749
C19	C23	1.507046
C23	H35	1.090273
C24	H36	1.087882
C24	H37	1.087560
C24	H38	1.088626
C25	H41	1.088484
C25	H40	1.089285
C25	H39	1.088228

Solvation input


CPCM Dielectric	-0.02688455Eh
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	-2082.25871983	Eh
Nuclear Repulsion	2840.08168598	Eh
Electronic Energy	-4922.34040582	Eh
One Electron Energy	-8520.75754849	Eh
Two Electron Energy	3598.41714267	Eh
Potential Energy	-4158.36251423	Eh
Kinetic Energy	2076.10379440	Eh
Virial Ratio	2.00296465
Dispersion correction	-0.024524574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.50847	9.40670	-0.10177
y	47.11924	-44.83402	2.28522
z	1.61600	-0.95451	0.66149
μ [Debye]			6.05256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.25871983	Eh
Final Single Point Energy	-2082.28324441
CPCM Dielectric	-0.02688455	Eh
Nuclear Repulsion	2840.08168598	Eh
Dispersion correction	-0.024524574	Eh

Report data

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