dithiopyr_CONF21_gas

Title:	dithiopyr_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378539
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_gas
S	3.173847	1.218386	-0.802012
S	-3.594129	0.864276	-0.630969
F	3.378822	-1.687236	0.494143
F	2.238125	-3.392346	-0.132702
F	2.859749	-1.939893	-1.588013
F	-2.747994	-1.997370	-1.816737
F	-3.288038	-2.333515	0.274454
O	2.683968	1.048327	1.777335
O	-3.068396	0.265118	1.870381
N	0.049919	-2.029050	-0.403329
C	0.137643	3.074921	0.367368
C	-0.286549	1.906714	1.274060
C	-0.171808	0.533534	0.666389
C	1.081201	-0.034590	0.384742
C	-1.302529	-0.229963	0.364999
C	-0.085747	4.381578	1.119569
C	-0.598693	3.074527	-0.964681
C	1.128542	-1.331273	-0.113159
C	-1.134449	-1.495092	-0.195242
C	2.333418	0.745587	0.672205
C	-2.674672	0.263984	0.737861
C	2.418469	-2.095959	-0.339749
C	-2.269725	-2.394007	-0.614116
C	4.596994	2.069148	-0.093998
C	-5.149165	1.269784	0.187575
H	-1.312814	2.083433	1.594091
H	0.310238	1.928073	2.187917
H	1.206432	2.997025	0.155658
H	0.246674	5.234518	0.527124
H	0.461533	4.400657	2.063145
H	-1.143861	4.530668	1.345906
H	-0.278182	3.916298	-1.579314
H	-0.410280	2.166673	-1.539919
H	-1.677633	3.156994	-0.825170
H	-1.923808	-3.426070	-0.694232
H	5.201994	2.412506	-0.930094
H	5.184365	1.391024	0.519866
H	4.285453	2.924373	0.500369
H	-5.006789	2.030886	0.950239
H	-5.816229	1.650386	-0.582527
H	-5.587523	0.381598	0.635412

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	1.761583
S1	C24	1.802894
S2	C25	1.803493
S2	C21	1.754835
F3	C22	1.335930
F4	C22	1.325146
F5	C22	1.333135
F6	C23	1.353647
F7	C23	1.352840
O8	C20	1.198269
O9	C21	1.199009
N10	C18	1.317011
N10	C19	1.315728
C11	H28	1.092336
C11	C16	1.524159
C11	C12	1.538420
C11	C17	1.522020
C12	C13	1.506006
C12	H26	1.089435
C12	H27	1.091671
C13	C14	1.404322
C13	C15	1.397245
C14	C18	1.389796
C14	C20	1.503116
C15	C21	1.505253
C15	C19	1.393798
C16	H29	1.090413
C16	H30	1.090970
C16	H31	1.092274
C17	H33	1.091145
C17	H34	1.091043
C17	H32	1.090449
C18	C22	1.516575
C19	C23	1.507433
C23	H35	1.091435
C24	H37	1.087054
C24	H38	1.087079
C24	H36	1.087647
C25	H40	1.087607
C25	H39	1.086832
C25	H41	1.087010

Total SCF energy

	Value	Units
Total Energy	-2082.24037345	Eh
Nuclear Repulsion	2845.25100650	Eh
Electronic Energy	-4927.49137995	Eh
One Electron Energy	-8530.72699515	Eh
Two Electron Energy	3603.23561520	Eh
Potential Energy	-4158.40828746	Eh
Kinetic Energy	2076.16791402	Eh
Virial Ratio	2.00292484
Dispersion correction	-0.024368360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.06053	7.99465	-0.06588
y	45.93923	-44.44057	1.49865
z	6.71917	-7.19957	-0.48039
μ [Debye]			4.00370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.24037345	Eh
Final Single Point Energy	-2082.26474181
Nuclear Repulsion	2845.2510065	Eh
Dispersion correction	-0.024368360	Eh

Report data

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