7_OTf_gas_sp

Title:	7_OTf_gas_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292132
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C6H13F3N2O3S
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

28
7_OTf_gas_sp
C	-1.449914	-1.969917	-1.548225
N	-1.910131	-1.481563	-0.271973
C	-1.606074	-0.172465	0.064566
N	-2.430474	0.325745	1.120984
C	-3.832534	0.302281	0.737900
C	-2.044644	1.632356	1.622697
O	-0.177102	-0.091667	0.588622
S	0.871608	0.968742	0.082169
O	0.358102	1.717352	-1.039151
C	2.152005	-0.173384	-0.591263
F	2.494565	-1.073923	0.312182
F	3.211361	0.546808	-0.918516
F	1.697749	-0.789810	-1.672532
O	1.487582	1.614769	1.207707
C	-1.907946	-2.480653	0.774058
H	-2.117886	-2.757266	-1.900798
H	-1.461827	-1.171645	-2.289630
H	-0.437916	-2.386816	-1.509716
H	-1.620923	0.449375	-0.841548
H	-4.434060	0.625053	1.586365
H	-4.146638	-0.702461	0.468717
H	-4.062776	0.968042	-0.107182
H	-2.799075	1.961594	2.335098
H	-1.971530	2.401710	0.840852
H	-1.102736	1.592275	2.163830
H	-0.913755	-2.911259	0.938257
H	-2.251563	-2.046177	1.709182
H	-2.584509	-3.292078	0.501341

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	N2	1.441911
C1	H18	1.095184
C1	H16	1.091060
C1	H17	1.089524
N2	C15	1.446501
N2	C3	1.385441
C3	O7	1.524180
C3	N4	1.429639
C3	H19	1.099067
N4	C5	1.453642
N4	C6	1.451831
C5	H22	1.100188
C5	H20	1.088994
C5	H21	1.086567
C6	H24	1.099333
C6	H23	1.088613
C6	H25	1.087024
O7	S8	1.575041
S8	C10	1.843198
S8	O9	1.442728
S8	O14	1.436527
C10	F13	1.324942
C10	F12	1.322122
C10	F11	1.320807
C15	H26	1.095810
C15	H28	1.091111
C15	H27	1.086876

Total SCF energy

	Value	Units
Total Energy	-1264.36973475	Eh
Nuclear Repulsion	1419.86402562	Eh
Electronic Energy	-2684.23376037	Eh
One Electron Energy	-4568.11724672	Eh
Two Electron Energy	1883.88348635	Eh
Potential Energy	-2527.37197143	Eh
Kinetic Energy	1263.00223668	Eh
Virial Ratio	2.00108274
DLPNO-CCSD(T) CCSD Energy	-1267.58024257	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1267.70590218
T1 diagnostic	0.012224220

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.94004	33.45763	-1.48241
y	-5.58625	4.52556	-1.06069
z	5.77888	-6.05531	-0.27642
μ [Debye]			4.68617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.36973475	Eh
Final Single Point Energy	-1267.70590218
Nuclear Repulsion	1419.86402562	Eh
DLPNO-CCSD(T) CCSD Energy	-1267.58024257	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1267.70590218

Report data

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