/NTA/CCSDT Compound 10

Title:	/NTA/CCSDT Compound 10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500812
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C11HF20O8S
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

41
/NTA/CCSDT Compound 10
S	-3.063394	5.237368	3.613442
O	-1.901955	5.788918	2.917978
O	-2.862056	4.678107	4.953850
O	-4.294671	6.087754	3.488681
C	-3.507188	3.729064	2.535195
C	-4.635472	2.777271	3.038477
C	-4.819875	1.050612	4.754766
O	-4.201521	2.156594	4.197639
F	-2.394187	2.971225	2.369380
F	-3.895892	4.168005	1.312626
F	-5.778020	3.452202	3.255240
F	-6.070915	0.817441	4.270217
C	-3.966107	-0.235639	4.440265
C	-4.948886	1.304851	6.304373
F	-4.901986	1.868682	2.061829
F	-4.642116	-1.351215	4.756328
F	-2.817344	-0.225866	5.128011
F	-5.234277	0.121355	6.910248
F	-3.785860	1.739342	6.807587
F	-3.675786	-0.290350	3.138024
C	-6.487993	4.069405	7.948327
F	-5.277994	4.549077	7.615188
O	-5.958502	2.219483	6.488517
C	-6.482501	2.507331	7.755658
C	-7.903792	1.851826	7.869552
F	-5.723909	1.994759	8.761063
F	-6.659610	4.327073	9.271336
F	-8.640986	2.092052	6.786018
F	-7.776336	0.522850	8.003168
F	-8.553783	2.313251	8.948615
O	-7.500269	4.594068	7.203782
C	-7.587655	5.984090	6.952294
C	-8.979251	6.151661	6.274600
C	-6.413807	6.557046	6.075946
O	-5.838142	7.555151	6.414968
O	-6.262051	5.804372	5.026140
H	-5.431421	6.011205	4.443283
F	-9.140027	7.430973	5.894948
F	-9.123555	5.369277	5.204853
F	-9.962618	5.854012	7.144122
F	-7.645683	6.671979	8.126199

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	O4	1.501587
S1	O3	1.466289
S1	C5	1.906450
S1	O2	1.461786
C5	C6	1.559560
C5	F9	1.356682
C5	F10	1.355889
C6	O8	1.384634
C6	F15	1.360296
C6	F11	1.344594
C7	O8	1.384178
C7	C13	1.575523
C7	C14	1.575615
C7	F12	1.361711
C13	F16	1.342160
C13	F20	1.335332
C13	F17	1.338935
C14	F19	1.339640
C14	F18	1.359851
C14	O23	1.374695
C21	O31	1.361735
C21	F27	1.358749
C21	C24	1.573921
C21	F22	1.343564
O23	C24	1.401099
C24	F26	1.359791
C24	C25	1.569308
C25	F30	1.341558
C25	F29	1.341743
C25	F28	1.332370
O31	C32	1.415289
C32	C33	1.556884
C32	F41	1.361841
C32	C34	1.572954
C33	F40	1.345984
C33	F38	1.344107
C33	F39	1.333157
C34	O36	1.300631
C34	O35	1.201058
O36	H37	1.035591

Total SCF energy

	Value	Units
Total Energy	-3403.70829756752937	Eh
Nuclear Repulsion	6696.64051226500851	Eh
Electronic Energy	-10100.34880983253788	Eh
One Electron Energy	-18122.60724478786506	Eh
Two Electron Energy	8022.25843495532717	Eh
Potential Energy	-6803.44960755794091	Eh
Kinetic Energy	3399.74130999041108	Eh
Virial Ratio	2.00116684983221
DLPNO-CCSD(T) CCSD Energy	-3412.42181784	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-3412.71495446
T1 diagnostic	0.012141205

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	7.685689082	-10.545101662	-2.859412579
y	14.398533610	-17.917868083	-3.519334473
z	-5.378744490	7.027171155	1.648426665
μ [Debye]			12.263817360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3403.70829757	Eh
Final Single Point Energy	-3412.71495447	Eh
Nuclear Repulsion	6696.64051227	Eh
DLPNO-CCSD(T) CCSD Energy	-3412.42181784	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-3412.71495446

Report data

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