pyrasulfotole_CONF2_water

Title:	pyrasulfotole_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376857
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_CONF2_water
S	-0.008077	-1.891696	-1.501706
F	4.411027	1.325490	-0.786255
F	4.797290	1.096154	1.317725
F	4.917568	-0.603369	0.004881
O	-1.672107	-1.668148	1.571914
O	-1.415237	-1.512625	-1.611841
O	0.810542	-1.862355	-2.712792
O	-1.094360	2.202006	-0.327140
N	-3.387571	2.169535	-0.200615
N	-4.327293	1.295180	0.241419
C	0.766024	-0.835477	-0.290709
C	0.039670	-0.289457	0.764418
C	-2.386078	0.372336	0.655822
C	-1.411615	-0.604454	1.024131
C	-3.771065	0.217749	0.757170
C	2.117881	-0.578377	-0.445842
C	-2.140814	1.640115	0.003923
C	2.769735	0.226021	0.477329
C	0.709584	0.513329	1.676439
C	2.064507	0.770764	1.540810
C	-4.593081	-0.891917	1.286374
C	0.104634	-3.512013	-0.790918
C	-3.754230	3.384037	-0.877800
C	4.225342	0.513179	0.262910
H	2.657176	-1.003100	-1.282710
H	0.167367	0.949883	2.505019
H	-5.313055	1.499703	0.135865
H	2.551245	1.400132	2.273003
H	-5.654222	-0.689033	1.153987
H	-4.398624	-1.044424	2.347008
H	-4.352425	-1.820577	0.770549
H	1.151997	-3.764899	-0.639530
H	-0.429877	-3.535684	0.155451
H	-0.348703	-4.211376	-1.493998
H	-2.844640	3.944389	-1.070125
H	-4.408464	3.991412	-0.254665
H	-4.245926	3.176482	-1.827621

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	C22	1.772950
S1	O7	1.462097
S1	C11	1.783632
S1	O6	1.461480
F2	C24	1.339804
F3	C24	1.334024
F4	C24	1.338819
O5	C14	1.224487
O8	C17	1.233041
N9	N10	1.357560
N9	C17	1.369863
N9	C23	1.438066
N10	H27	1.012274
N10	C15	1.317667
C11	C12	1.392487
C11	C16	1.384805
C12	C19	1.387455
C12	C14	1.507615
C13	C14	1.428058
C13	C15	1.397268
C13	C17	1.446510
C15	C21	1.478893
C16	H25	1.082394
C16	C18	1.387161
C18	C20	1.387474
C18	C24	1.499075
C19	C20	1.385815
C19	H26	1.082185
C20	H28	1.081261
C21	H30	1.089044
C21	H29	1.088443
C21	H31	1.089220
C22	H33	1.087141
C22	H32	1.088044
C22	H34	1.090387
C23	H36	1.088680
C23	H35	1.085512
C23	H37	1.089497

Solvation input


CPCM Dielectric	-0.07563207Eh
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	-1649.62459806	Eh
Nuclear Repulsion	2399.87097321	Eh
Electronic Energy	-4049.49557126	Eh
One Electron Energy	-7041.60793107	Eh
Two Electron Energy	2992.11235981	Eh
Potential Energy	-3293.56196178	Eh
Kinetic Energy	1643.93736372	Eh
Virial Ratio	2.00345952
Dispersion correction	-0.020475604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.52447	33.05279	-4.47169
y	-2.35152	2.94639	0.59487
z	2.39620	-0.32112	2.07508
μ [Debye]			12.62120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1649.62459806	Eh
Final Single Point Energy	-1649.64507366
CPCM Dielectric	-0.07563207	Eh
Nuclear Repulsion	2399.87097321	Eh
Dispersion correction	-0.020475604	Eh

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