dithiopyr_CONF17_gas

Title:	dithiopyr_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378542
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_CONF17_gas
S	3.011735	1.620769	-0.829637
S	-3.142509	0.547774	1.780067
F	2.724951	-2.743531	0.916580
F	2.347265	-3.241773	-1.142818
F	3.494735	-1.491837	-0.658168
F	-2.627242	-2.162681	-2.061892
F	-3.300925	-2.255105	0.011651
O	2.927511	0.557676	1.575805
O	-3.282097	0.663500	-0.846373
N	0.087423	-2.120850	-0.504134
C	-0.900637	2.988402	-0.113958
C	-0.177975	1.967860	0.783976
C	-0.101061	0.543949	0.293242
C	1.139365	-0.091684	0.151860
C	-1.240998	-0.213627	0.002714
C	-0.501703	2.879056	-1.579341
C	-0.617742	4.385754	0.428281
C	1.171081	-1.428135	-0.228416
C	-1.088803	-1.534283	-0.411688
C	2.407881	0.640261	0.499516
C	-2.621371	0.369033	0.108412
C	2.450902	-2.237239	-0.286473
C	-2.233078	-2.438707	-0.800025
C	4.506237	2.295465	-0.078962
C	-4.773990	1.274594	1.532911
H	-0.656400	1.962690	1.767043
H	0.831328	2.341121	0.956588
H	-1.978161	2.827538	-0.041499
H	0.571378	3.026139	-1.710168
H	-1.015519	3.638083	-2.169900
H	-0.764683	1.911074	-2.006710
H	-1.175446	5.140399	-0.126742
H	-0.896265	4.476041	1.479600
H	0.443222	4.631427	0.342730
H	-1.919112	-3.482846	-0.745431
H	4.271884	2.892106	0.798827
H	4.972389	2.928680	-0.830734
H	5.192978	1.498000	0.193460
H	-4.702976	2.231063	1.020777
H	-5.411900	0.602236	0.965243
H	-5.200069	1.426816	2.522052

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	1.803403
S1	C20	1.758603
S2	C25	1.803076
S2	C21	1.760103
F3	C22	1.333706
F4	C22	1.324068
F5	C22	1.335428
F6	C23	1.350505
F7	C23	1.353819
O8	C20	1.198012
O9	C21	1.197866
N10	C18	1.315367
N10	C19	1.317617
C11	C17	1.525334
C11	H28	1.091872
C11	C16	1.522646
C11	C12	1.539491
C12	H27	1.089868
C12	C13	1.508064
C12	H26	1.093315
C13	C14	1.400955
C13	C15	1.399208
C14	C20	1.505238
C14	C18	1.389862
C15	C21	1.502030
C15	C19	1.392489
C16	H29	1.090987
C16	H31	1.090317
C16	H30	1.090362
C17	H34	1.092391
C17	H33	1.091329
C17	H32	1.090217
C18	C22	1.515243
C19	C23	1.509355
C23	H35	1.091687
C24	H38	1.087096
C24	H36	1.086929
C24	H37	1.087851
C25	H39	1.087271
C25	H41	1.087711
C25	H40	1.086849

Total SCF energy

	Value	Units
Total Energy	-2082.23892791	Eh
Nuclear Repulsion	2838.14707904	Eh
Electronic Energy	-4920.38600695	Eh
One Electron Energy	-8516.45989431	Eh
Two Electron Energy	3596.07388736	Eh
Potential Energy	-4158.39513010	Eh
Kinetic Energy	2076.15620219	Eh
Virial Ratio	2.00292980
Dispersion correction	-0.024489384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.50039	9.38568	-0.11472
y	47.05902	-45.38839	1.67063
z	5.34229	-4.79642	0.54587
μ [Debye]			4.47683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.23892791	Eh
Final Single Point Energy	-2082.26341729
Nuclear Repulsion	2838.14707904	Eh
Dispersion correction	-0.024489384	Eh

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