pyrasulfotole_CONF8_water

Title:	pyrasulfotole_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376851
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyrasulfotole_CONF8_water
S	0.112660	-2.382126	0.892114
F	4.357452	1.883519	0.225140
F	4.819719	-0.203649	0.444658
F	4.779863	0.691536	-1.511492
O	-1.765332	-1.273858	-1.817115
O	1.002477	-2.703838	2.006696
O	-1.290613	-2.093834	1.184569
O	-1.102195	1.694718	1.277582
N	-3.359192	1.981465	0.958558
N	-4.317466	1.385854	0.201782
C	0.794012	-0.977651	0.035418
C	-0.015674	-0.150126	-0.731875
C	-2.419860	0.454169	-0.366360
C	-1.474932	-0.406511	-1.003893
C	-3.794017	0.490560	-0.612332
C	2.150801	-0.728751	0.189164
C	-2.144913	1.407591	0.685973
C	2.713214	0.357991	-0.455990
C	0.568794	0.940192	-1.366072
C	1.920994	1.191557	-1.237641
C	-4.630884	-0.263679	-1.569458
C	0.202327	-3.701843	-0.287141
C	-3.712059	2.855283	2.045700
C	4.170277	0.674826	-0.319570
H	2.753009	-1.380061	0.807626
H	-0.043093	1.603925	-1.962660
H	-5.272385	1.721750	0.227323
H	2.347480	2.046948	-1.745334
H	-5.669115	0.059783	-1.521941
H	-4.591640	-1.330043	-1.351095
H	-4.270031	-0.122825	-2.587098
H	-0.383926	-3.448281	-1.166729
H	1.241980	-3.868817	-0.561171
H	-0.203991	-4.595382	0.187773
H	-4.358657	3.656673	1.692658
H	-2.798415	3.298557	2.429174
H	-4.209566	2.314173	2.850114

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O6	1.462042
S1	C11	1.780651
S1	C22	1.772099
S1	O7	1.462128
F2	C24	1.338911
F3	C24	1.333243
F4	C24	1.338862
O5	C14	1.223909
O8	C17	1.232763
N9	N10	1.358584
N9	C17	1.370441
N9	C23	1.438732
N10	H27	1.012595
N10	C15	1.318458
C11	C12	1.388930
C11	C16	1.387972
C12	C19	1.390181
C12	C14	1.506373
C13	C14	1.428323
C13	C15	1.396472
C13	C17	1.446380
C15	C21	1.478280
C16	H25	1.081367
C16	C18	1.383308
C18	C20	1.390476
C18	C24	1.497340
C19	C20	1.381349
C19	H26	1.082065
C20	H28	1.082283
C21	H30	1.089199
C21	H31	1.088874
C21	H29	1.088489
C22	H32	1.087042
C22	H34	1.090435
C22	H33	1.088049
C23	H35	1.088556
C23	H36	1.085490
C23	H37	1.089677

Solvation input


CPCM Dielectric	-0.07817177Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1649.62556696	Eh
Nuclear Repulsion	2396.37335206	Eh
Electronic Energy	-4045.99891901	Eh
One Electron Energy	-7034.69158230	Eh
Two Electron Energy	2988.69266329	Eh
Potential Energy	-3293.58568261	Eh
Kinetic Energy	1643.96011565	Eh
Virial Ratio	2.00344622
Dispersion correction	-0.020294762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.35116	32.85291	-4.49825
y	-1.47203	3.17760	1.70557
z	-1.95873	-0.17299	-2.13172
μ [Debye]			13.37465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1649.62556696	Eh
Final Single Point Energy	-1649.64586172
CPCM Dielectric	-0.07817177	Eh
Nuclear Repulsion	2396.37335206	Eh
Dispersion correction	-0.020294762	Eh

Report data

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