/NTA/CCSDT Compound 11

Title:	/NTA/CCSDT Compound 11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500813
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C9HF14O8S
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

33
/NTA/CCSDT Compound 11
S	-5.344632	2.403979	1.769984
O	-6.012607	2.141616	0.494815
O	-3.942083	2.826191	1.725597
O	-6.184028	3.161912	2.758207
C	-5.290149	0.685085	2.597480
C	-5.190185	0.683538	4.152173
C	-3.890122	1.912040	5.813138
O	-4.195449	1.577406	4.510753
F	-4.220534	0.004790	2.113700
F	-6.403012	-0.018048	2.281272
F	-6.372617	0.982669	4.708841
F	-4.538578	1.128185	6.714374
F	-4.866446	-0.570992	4.576730
C	-4.251730	3.406705	6.114609
C	-6.214084	4.817276	6.010192
C	-7.740485	4.509198	5.954143
F	-3.887847	3.677468	7.393039
F	-3.529381	4.222261	5.319478
F	-5.991595	5.360094	7.241405
F	-8.093502	3.915267	4.816939
F	-8.099002	3.717849	6.978570
O	-5.595498	3.554478	5.921945
O	-2.506328	1.819199	6.022427
C	-1.829436	0.794108	5.463533
C	-1.012732	0.936734	4.430255
F	-1.947014	-0.389862	6.083755
F	-0.265642	-0.048153	3.958490
F	-0.830159	2.063800	3.781943
F	-8.426481	5.662046	6.064217
C	-5.780545	5.878443	4.919374
O	-5.525028	6.991640	5.295815
O	-5.783295	5.498715	3.671557
H	-5.929388	4.521958	3.411305

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
S1	C5	1.908485
S1	O2	1.463243
S1	O4	1.501876
S1	O3	1.465393
C5	C6	1.557904
C5	F9	1.356805
C5	F10	1.353827
C6	O8	1.384586
C6	F13	1.363415
C6	F11	1.340710
C7	O8	1.378917
C7	C14	1.567057
C7	O23	1.402607
C7	F12	1.359099
C14	F17	1.356505
C14	F18	1.348760
C14	O22	1.365529
C15	C16	1.558189
C15	F19	1.363832
C15	C30	1.582376
C15	O22	1.408934
C16	F29	1.346018
C16	F20	1.330642
C16	F21	1.343212
O23	C24	1.349577
C24	F26	1.341747
C24	C25	1.324768
C25	F27	1.323143
C25	F28	1.312981
C30	O31	1.202582
C30	O32	1.304319
O32	H33	1.021337

Total SCF energy

	Value	Units
Total Energy	-2730.98673601229166	Eh
Nuclear Repulsion	4626.59898356833310	Eh
Electronic Energy	-7357.58571958062475	Eh
One Electron Energy	-13046.32909977922463	Eh
Two Electron Energy	5688.74338019859988	Eh
Potential Energy	-5458.73970015411032	Eh
Kinetic Energy	2727.75296414181821	Eh
Virial Ratio	2.00118550760021
DLPNO-CCSD(T) CCSD Energy	-2737.89295882	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-2738.1336518
T1 diagnostic	0.012517029

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-1.285963639	2.121459585	0.835495945
y	7.652746646	-9.240277246	-1.587530601
z	-8.213171799	11.100805564	2.887633765
μ [Debye]			8.640892918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2730.98673601	Eh
Final Single Point Energy	-2738.1336518	Eh
Nuclear Repulsion	4626.59898357	Eh
DLPNO-CCSD(T) CCSD Energy	-2737.89295882	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-2738.1336518

Report data

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