dithiopyr_CONF21_octanol

Title:	dithiopyr_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378522
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_CONF21_octanol
S	3.142897	1.230018	-0.814506
S	-3.566219	0.864427	-0.634862
F	3.392275	-1.688148	0.459471
F	2.248139	-3.398891	-0.141750
F	2.828220	-1.943341	-1.608720
F	-2.718180	-2.077561	-1.796098
F	-3.320931	-2.322454	0.287008
O	2.701240	1.012614	1.769028
O	-3.093401	0.229600	1.867081
N	0.047007	-2.053725	-0.371863
C	0.152359	3.072435	0.397325
C	-0.300912	1.895594	1.278288
C	-0.178408	0.522496	0.672080
C	1.074766	-0.044786	0.388181
C	-1.305649	-0.252113	0.382590
C	-0.091817	4.369193	1.158370
C	-0.544520	3.089793	-0.954556
C	1.122377	-1.344105	-0.099700
C	-1.139278	-1.525025	-0.158673
C	2.330172	0.736618	0.658719
C	-2.679445	0.247604	0.736613
C	2.412126	-2.097673	-0.349367
C	-2.271367	-2.433577	-0.564078
C	4.564332	2.111698	-0.143265
C	-5.133008	1.303422	0.140771
H	-1.334208	2.080757	1.570464
H	0.268616	1.907844	2.210397
H	1.227193	3.000780	0.218876
H	0.257172	5.228904	0.584134
H	0.433474	4.377736	2.115280
H	-1.155296	4.516174	1.361521
H	-0.189913	3.928487	-1.556020
H	-0.358686	2.180656	-1.530022
H	-1.624984	3.196920	-0.843389
H	-1.945549	-3.473535	-0.592838
H	5.106929	2.518541	-0.995069
H	5.220597	1.438000	0.403421
H	4.249964	2.933575	0.496599
H	-4.998888	2.076172	0.894425
H	-5.772529	1.690676	-0.650388
H	-5.608226	0.428831	0.579518

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	1.753385
S1	C24	1.802332
S2	C25	1.802540
S2	C21	1.745790
F3	C22	1.335149
F4	C22	1.327842
F5	C22	1.335261
F6	C23	1.358036
F7	C23	1.355832
O8	C20	1.202768
O9	C21	1.204011
N10	C18	1.316835
N10	C19	1.316148
C11	H28	1.091900
C11	C16	1.523284
C11	C12	1.538345
C11	C17	1.521027
C12	C13	1.505953
C12	H26	1.089657
C12	H27	1.092401
C13	C14	1.404583
C13	C15	1.398033
C14	C18	1.388713
C14	C20	1.503272
C15	C21	1.504116
C15	C19	1.393180
C16	H29	1.091166
C16	H30	1.091641
C16	H31	1.092640
C17	H33	1.091891
C17	H34	1.091438
C17	H32	1.091289
C18	C22	1.514480
C19	C23	1.507132
C23	H35	1.090182
C24	H37	1.087850
C24	H38	1.087996
C24	H36	1.088808
C25	H40	1.088524
C25	H39	1.087716
C25	H41	1.087769

Solvation input


CPCM Dielectric	-0.02501520Eh
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	-2082.25932975	Eh
Nuclear Repulsion	2844.44674106	Eh
Electronic Energy	-4926.70607081	Eh
One Electron Energy	-8529.38203112	Eh
Two Electron Energy	3602.67596031	Eh
Potential Energy	-4158.36320542	Eh
Kinetic Energy	2076.10387567	Eh
Virial Ratio	2.00296491
Dispersion correction	-0.024399293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.00164	7.92047	-0.08117
y	46.33609	-44.28870	2.04740
z	6.68699	-7.45111	-0.76412
μ [Debye]			5.55853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.25932975	Eh
Final Single Point Energy	-2082.28372904
CPCM Dielectric	-0.0250152	Eh
Nuclear Repulsion	2844.44674106	Eh
Dispersion correction	-0.024399293	Eh

Report data

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