/NTA/CCSDT Compound 8

Title:	/NTA/CCSDT Compound 8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500810
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C8F15O6S
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

30
/NTA/CCSDT Compound 8
S	-3.614855	4.349626	1.182543
O	-4.892953	4.644837	1.862079
O	-3.599034	4.588714	-0.268605
O	-2.404370	4.750700	1.919972
C	-3.528053	2.437739	1.250476
C	-3.468318	1.760539	2.648939
C	-5.137991	1.426009	4.383267
O	-4.590006	2.161245	3.383993
F	-2.418826	2.011680	0.587593
F	-4.610635	1.910356	0.615923
F	-3.464557	0.407674	2.500701
F	-5.782996	0.319323	3.920517
F	-2.346455	2.077809	3.308277
C	-6.214212	2.350892	5.060255
C	-4.954223	4.390512	5.223516
C	-5.437661	5.494092	4.675490
F	-7.070989	2.763454	4.110879
F	-6.902565	1.611890	5.951981
F	-3.641722	4.210226	5.384076
F	-6.730089	5.724767	4.530016
F	-4.695323	6.491760	4.264015
O	-5.722127	3.416096	5.793119
O	-4.159431	1.051719	5.341291
C	-4.077520	-0.182893	5.908506
C	-2.965801	-0.108030	7.000868
F	-3.738275	-1.147258	5.025365
F	-5.227412	-0.576223	6.505388
F	-1.791639	0.225758	6.464817
F	-3.288092	0.787928	7.939713
F	-2.840090	-1.309631	7.589174

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	1.473070
S1	O3	1.470797
S1	C5	1.915062
S1	O2	1.477313
C5	F9	1.360634
C5	C6	1.554949
C5	F10	1.361166
C6	F11	1.360967
C6	F13	1.339389
C6	O8	1.399662
C7	C14	1.572251
C7	O23	1.419677
C7	F12	1.361956
C7	O8	1.356248
C14	O22	1.383437
C14	F17	1.343722
C14	F18	1.347267
C15	C16	1.323606
C15	O22	1.365141
C15	F19	1.334519
C16	F20	1.320887
C16	F21	1.309855
O23	C24	1.361143
C24	F26	1.350935
C24	C25	1.560378
C24	F27	1.353968
C25	F28	1.333200
C25	F30	1.343783
C25	F29	1.337177

Total SCF energy

	Value	Units
Total Energy	-2642.19526927438437	Eh
Nuclear Repulsion	4212.28987909641728	Eh
Electronic Energy	-6854.48514837080165	Eh
One Electron Energy	-12099.79716762371754	Eh
Two Electron Energy	5245.31201925291589	Eh
Potential Energy	-5281.31911376852804	Eh
Kinetic Energy	2639.12384449414412	Eh
Virial Ratio	2.00116380471748
DLPNO-CCSD(T) CCSD Energy	-2648.72649185	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-2648.947265
T1 diagnostic	0.012122522

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.340111799	-1.307642630	-0.967530832
y	8.206513230	-11.034391753	-2.827878523
z	-7.269629029	11.572495334	4.302866305
μ [Debye]			13.316613212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2642.19526927	Eh
Final Single Point Energy	-2648.947265	Eh
Nuclear Repulsion	4212.2898791	Eh
DLPNO-CCSD(T) CCSD Energy	-2648.72649185	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-2648.947265

Report data

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