/Substrates/8-OTf 8OTf_C_sp

Title:	/Substrates/8-OTf 8OTf_C_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/494266
Program:	Orca 6.1.0 - RELEASE
Author:	Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula:	C9H13F3O3S
Calculation type:	Single point
Method:	DFT ( wb97m-v )

JOB |

Atomic coordinates [Å]

29
/Substrates/8-OTf 8OTf_C_sp
C	1.187897	-1.542437	0.011687
C	1.880236	-0.469558	-0.369020
C	-0.265330	-1.834893	0.266769
H	-0.427321	-1.798998	1.356874
C	1.637435	0.972210	-0.685184
H	2.134308	1.180709	-1.643379
C	-0.600328	1.203540	0.559332
H	0.060020	0.762644	1.317982
H	1.822516	-2.410733	0.189459
C	0.211686	1.514836	-0.710860
H	0.294945	2.597938	-0.852835
H	2.209221	1.536860	0.067139
H	-0.313153	1.141748	-1.597590
C	-1.362067	-1.028724	-0.437172
H	-2.249997	-1.667401	-0.519197
H	-0.395491	-2.891986	0.003911
H	-1.049561	-0.821551	-1.467702
C	-1.768596	0.257765	0.281934
H	-2.260415	-0.001276	1.229194
H	-0.988701	2.127979	1.001117
H	-2.520419	0.779634	-0.326112
O	3.298287	-0.730901	-0.532392
S	4.252777	-0.627802	0.794119
C	5.518600	0.591720	0.076965
F	6.047290	0.099594	-1.041997
F	6.479697	0.776320	0.983525
F	4.927535	1.760607	-0.185937
O	3.556220	0.045828	1.883527
O	4.949887	-1.892710	0.962268

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H9	1.090084
C1	C2	1.332419
C1	C3	1.504150
C2	O22	1.451158
C2	C5	1.495863
C3	H16	1.097033
C3	H4	1.102660
C3	C14	1.532408
C5	H12	1.100799
C5	H6	1.099314
C5	C10	1.525733
C7	C18	1.528493
C7	H8	1.098180
C7	H20	1.095717
C7	C10	1.539370
C10	H11	1.095536
C10	H13	1.095874
C14	C18	1.528867
C14	H17	1.096619
C14	H15	1.096839
C18	H21	1.098774
C18	H19	1.098312
O22	S23	1.637471
S23	O29	1.454039
S23	O28	1.458005
S23	C24	1.898381
C24	F25	1.331832
C24	F26	1.334030
C24	F27	1.335954

Solvation input


CPCM Dielectric	-0.00488969898443Eh
Parameters:
Epsilon	2.2706
Refrac	1.5011
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
O	2.2940
S	2.4900
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1274.27274194444112	Eh
Nuclear Repulsion	1420.14920830560754	Eh
Electronic Energy	-2694.92141700347747	Eh
One Electron Energy	-4574.89430657180401	Eh
Two Electron Energy	1879.97288956832631	Eh
Potential Energy	-2545.02816761778513	Eh
Kinetic Energy	1270.75542567334401	Eh
Virial Ratio	2.00276789396294

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-46.254431837	44.721604521	-1.532827315
y	-1.420845234	1.914033500	0.493188266
z	-2.551969490	1.854881480	-0.697088010
μ [Debye]			4.459914663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1274.27274194	Eh
Final Single Point Energy	-1274.27274194	Eh
CPCM Dielectric	-0.0048897	Eh
Nuclear Repulsion	1420.14920831	Eh

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