/NTA/CCSDT Compound 6

Title:	/NTA/CCSDT Compound 6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500808
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C7F15O4S
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

27
/NTA/CCSDT Compound 6
S	-2.670612	0.704750	2.026618
O	-1.406085	1.314868	1.584035
O	-3.577775	0.253574	0.954435
O	-2.574244	-0.190177	3.193654
C	-3.603384	2.221348	2.732818
C	-5.108258	2.029754	3.073252
C	-6.411740	0.328277	4.182544
C	-6.218537	-0.637924	5.403309
C	-5.570310	0.018633	6.672738
O	-5.231699	0.959825	3.963224
F	-3.558187	3.250169	1.842740
F	-2.993356	2.644489	3.873833
F	-5.584280	3.156780	3.677166
F	-7.432859	1.184250	4.450814
F	-6.810346	-0.426981	3.136962
F	-5.461622	-1.678242	5.023933
F	-7.451227	-1.105235	5.743109
F	-4.244464	0.128082	6.489519
F	-6.092586	1.255525	6.853764
F	-5.851711	1.847063	1.973244
C	-5.820433	-0.791171	7.994390
F	-7.090344	-0.587513	8.410476
F	-5.646480	-2.112761	7.768050
C	-4.879430	-0.401219	9.182797
F	-3.626105	-0.798139	8.966126
F	-4.891763	0.920312	9.391217
F	-5.323562	-1.006913	10.297439

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	1.473823
S1	O3	1.475155
S1	O2	1.472125
S1	C5	1.915425
C5	C6	1.554751
C5	F11	1.361159
C5	F12	1.361285
C6	O10	1.397153
C6	F20	1.340193
C6	F13	1.364367
C7	F15	1.350016
C7	F14	1.359170
C7	C8	1.568802
C7	O10	1.356264
C8	F16	1.341308
C8	F17	1.361385
C8	C9	1.569304
C9	F19	1.354786
C9	C21	1.570066
C9	F18	1.342913
C21	F23	1.352069
C21	F22	1.351769
C21	C24	1.565203
C24	F27	1.344078
C24	F26	1.337922
C24	F25	1.332410

Total SCF energy

	Value	Units
Total Energy	-2454.56417932549994	Eh
Nuclear Repulsion	3548.23205896480613	Eh
Electronic Energy	-6002.79623829030606	Eh
One Electron Energy	-10513.50769550538280	Eh
Two Electron Energy	4510.71145721507673	Eh
Potential Energy	-4906.37990187842479	Eh
Kinetic Energy	2451.81572255292531	Eh
Virial Ratio	2.00112098831380
DLPNO-CCSD(T) CCSD Energy	-2460.49479673	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-2460.69051792
T1 diagnostic	0.012067411

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	7.311721788	-10.763041646	-3.451319858
y	0.392366675	-0.857192698	-0.464826023
z	-10.949630588	15.919569222	4.969938634
μ [Debye]			15.425167084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2454.56417933	Eh
Final Single Point Energy	-2460.69051792	Eh
Nuclear Repulsion	3548.23205896	Eh
DLPNO-CCSD(T) CCSD Energy	-2460.49479673	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-2460.69051792

Report data

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