pyrasulfotole_CONF7_water

Title:	pyrasulfotole_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376852
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_CONF7_water
S	0.025251	-2.225325	1.094779
F	4.840493	-0.404127	0.343659
F	4.814996	0.768814	-1.456833
F	4.380840	1.693717	0.431420
O	-1.747492	-1.366605	-1.787773
O	0.863350	-2.435110	2.274144
O	-1.383372	-1.891259	1.298917
O	-1.064218	1.955558	0.930264
N	-3.348404	2.085970	0.732143
N	-4.312699	1.381040	0.087507
C	0.765185	-0.935162	0.111874
C	0.002060	-0.182162	-0.772856
C	-2.404294	0.469627	-0.477215
C	-1.457971	-0.435364	-1.047772
C	-3.790279	0.417446	-0.644386
C	2.123806	-0.706799	0.275134
C	-2.122158	1.545926	0.447694
C	2.738263	0.282993	-0.472198
C	0.637970	0.807865	-1.512682
C	1.992998	1.041078	-1.368519
C	-4.642464	-0.489251	-1.443216
C	0.139171	-3.663821	0.064612
C	-3.681556	3.123047	1.670841
C	4.195445	0.579526	-0.288136
H	2.690736	-1.299208	0.980133
H	0.065010	1.409485	-2.206264
H	-5.289104	1.626113	0.193396
H	2.455705	1.820866	-1.959428
H	-4.404029	-0.406645	-2.502644
H	-5.696710	-0.255651	-1.307096
H	-4.477339	-1.524343	-1.148305
H	-0.308572	-4.495685	0.608616
H	-0.400686	-3.492233	-0.863402
H	1.186100	-3.876348	-0.142572
H	-2.757573	3.602314	1.978766
H	-4.179538	2.718690	2.551440
H	-4.319081	3.872311	1.204781

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	1.461958
S1	C11	1.782730
S1	C22	1.772990
S1	O7	1.462016
F2	C24	1.335225
F3	C24	1.336236
F4	C24	1.339236
O5	C14	1.224187
O8	C17	1.232846
N9	N10	1.357331
N9	C17	1.369758
N9	C23	1.437941
N10	H27	1.012245
N10	C15	1.317992
C11	C12	1.390006
C11	C16	1.387319
C12	C19	1.389920
C12	C14	1.507110
C13	C14	1.428311
C13	C15	1.397005
C13	C17	1.446885
C15	C21	1.478664
C16	H25	1.081380
C16	C18	1.384106
C18	C20	1.390505
C18	C24	1.498396
C19	C20	1.382488
C19	H26	1.082260
C20	H28	1.082285
C21	H31	1.088878
C21	H29	1.089065
C21	H30	1.088362
C22	H33	1.087243
C22	H34	1.088188
C22	H32	1.090143
C23	H37	1.088598
C23	H35	1.085477
C23	H36	1.089470

Solvation input


CPCM Dielectric	-0.07672284Eh
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	-1649.62495891	Eh
Nuclear Repulsion	2398.79612248	Eh
Electronic Energy	-4048.42108139	Eh
One Electron Energy	-7039.52021441	Eh
Two Electron Energy	2991.09913302	Eh
Potential Energy	-3293.57416407	Eh
Kinetic Energy	1643.94920516	Eh
Virial Ratio	2.00345251
Dispersion correction	-0.020392648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.35443	32.90058	-4.45385
y	-1.59964	2.84483	1.24519
z	-2.03869	0.04530	-1.99338
μ [Debye]			12.80037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1649.62495891	Eh
Final Single Point Energy	-1649.64535156
CPCM Dielectric	-0.07672284	Eh
Nuclear Repulsion	2398.79612248	Eh
Dispersion correction	-0.020392648	Eh

Report data

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