/NTA/CCSDT Compound 9

Title:	/NTA/CCSDT Compound 9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500811
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C8HF14O7S
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

31
/NTA/CCSDT Compound 9
S	-3.036698	-0.044262	4.584768
O	-4.099789	0.770334	5.263982
O	-1.730682	0.615514	4.511474
O	-3.059382	-1.462854	4.943681
C	-3.653247	-0.060894	2.778881
C	-4.051975	1.312279	2.161652
C	-5.788416	2.976107	2.598773
O	-5.213659	1.728022	2.778344
F	-4.726326	-0.880759	2.671893
F	-2.664791	-0.568242	2.001101
F	-3.054336	2.203731	2.289233
F	-5.255043	3.680464	1.559757
C	-7.288903	2.713743	2.228230
C	-5.578637	3.848569	3.888664
F	-4.265572	1.157143	0.823735
F	-7.910214	1.980726	3.151817
F	-7.334630	2.053745	1.061473
F	-4.257917	4.078157	4.050070
F	-6.155154	5.062416	3.697102
F	-7.959152	3.866734	2.074626
C	-6.867930	2.663118	7.105580
F	-6.852690	3.045386	8.395550
O	-6.121017	3.179378	4.945036
C	-6.017168	3.662705	6.265674
C	-4.552698	3.823713	6.845408
O	-4.295055	4.848287	7.420231
O	-3.741751	2.810585	6.727696
H	-3.961595	2.019604	6.115536
F	-6.649717	4.866674	6.365515
F	-6.403777	1.418732	7.027036
F	-8.145985	2.669013	6.690146

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	O3	1.465044
S1	O4	1.463467
S1	O2	1.501686
S1	C5	1.908307
C5	F10	1.356241
C5	F9	1.354667
C5	C6	1.557421
C6	O8	1.379370
C6	F15	1.363713
C6	F11	1.343967
C7	O8	1.385752
C7	C13	1.567673
C7	C14	1.571310
C7	F12	1.363877
C13	F16	1.332799
C13	F17	1.341272
C13	F20	1.342466
C14	O23	1.363053
C14	F19	1.357384
C14	F18	1.350209
C21	F22	1.345505
C21	F30	1.330452
C21	F31	1.343892
C21	C24	1.558336
O23	C24	1.410133
C24	F29	1.363682
C24	C25	1.583252
C25	O26	1.202727
C25	O27	1.303042
O27	H28	1.024071

Total SCF energy

	Value	Units
Total Energy	-2618.26971268898433	Eh
Nuclear Repulsion	4268.10744872266787	Eh
Electronic Energy	-6886.37716141165220	Eh
One Electron Energy	-12175.05604188272082	Eh
Two Electron Energy	5288.67888047106862	Eh
Potential Energy	-5233.46892502495393	Eh
Kinetic Energy	2615.19921233596961	Eh
Virial Ratio	2.00117409807197
DLPNO-CCSD(T) CCSD Energy	-2624.80266994	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-2625.02658282
T1 diagnostic	0.012471858

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	9.560231868	-12.569173639	-3.008941772
y	-3.835315335	5.320777511	1.485462176
z	8.340305905	-10.020840861	-1.680534957
μ [Debye]			9.539204400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2618.26971269	Eh
Final Single Point Energy	-2625.02658282	Eh
Nuclear Repulsion	4268.10744872	Eh
DLPNO-CCSD(T) CCSD Energy	-2624.80266994	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-2625.02658282

Report data

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