Oxazosulfyl_CONF2_water

Title:	Oxazosulfyl_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352077
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11F3N2O5S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Oxazosulfyl_CONF2_water
S	3.139652	-1.587440	-0.243404
S	-4.303201	0.513378	0.441318
F	-3.499715	-1.961057	0.254003
F	-5.625481	-1.674575	-0.010564
F	-4.254215	-1.132645	-1.588419
O	1.117756	1.763817	-1.072914
O	1.950336	-1.378716	-1.069519
O	4.183752	-2.477841	-0.748376
O	-4.380272	0.325596	1.879271
O	-5.289052	1.309801	-0.266787
N	0.880696	0.719548	0.883194
N	3.723530	2.383094	0.131683
C	3.900851	0.007526	0.020858
C	3.161891	1.186242	0.057694
C	-0.368067	0.951764	0.341206
C	2.644190	-2.150387	1.377240
C	-2.681050	0.979458	-0.034873
C	-0.209190	1.604325	-0.877376
C	1.690813	1.187523	0.009852
C	-1.629813	0.621512	0.798532
C	-2.514308	1.644035	-1.257234
C	-1.249524	1.980530	-1.701711
C	5.283877	0.084855	0.094689
C	3.813168	-2.348884	2.318698
C	-4.427978	-1.187494	-0.280169
C	5.866590	1.334279	0.201370
C	5.046853	2.450520	0.203850
H	1.927718	-1.420567	1.753210
H	2.109481	-3.085095	1.187640
H	-1.770365	0.113536	1.742864
H	-3.369579	1.906058	-1.863870
H	-1.096487	2.492738	-2.640672
H	5.897944	-0.804441	0.062771
H	4.522434	-3.083192	1.942275
H	3.427852	-2.717011	3.268405
H	4.341509	-1.417790	2.520759
H	6.939492	1.442726	0.265465
H	5.473830	3.443087	0.265683

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	C16	1.785743
S1	O8	1.462175
S1	O7	1.463046
S1	C13	1.786946
S2	O9	1.452209
S2	C25	1.851777
S2	O10	1.451759
S2	C17	1.753671
F3	C25	1.321140
F4	C25	1.320586
F5	C25	1.320879
O6	C18	1.350725
O6	C19	1.353843
N11	C15	1.380972
N11	C19	1.279850
N12	C14	1.324148
N12	C27	1.327003
C13	C23	1.387152
C13	C14	1.391686
C14	C19	1.471856
C15	C18	1.391409
C15	C20	1.382106
C16	H28	1.089643
C16	C24	1.514019
C16	H29	1.093408
C17	C21	1.401297
C17	C20	1.388448
C18	C22	1.379621
C20	H30	1.081461
C21	C22	1.382197
C21	H31	1.080811
C22	H32	1.080474
C23	H33	1.081177
C23	C26	1.382749
C24	H36	1.089453
C24	H35	1.089004
C24	H34	1.088100
C26	H37	1.080272
C26	C27	1.384908
C27	H38	1.082276

Solvation input


CPCM Dielectric	-0.04545776Eh
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	-2159.91839616	Eh
Nuclear Repulsion	2974.45628930	Eh
Electronic Energy	-5134.37468547	Eh
One Electron Energy	-8886.36570110	Eh
Two Electron Energy	3751.99101564	Eh
Potential Energy	-4312.99980639	Eh
Kinetic Energy	2153.08141022	Eh
Virial Ratio	2.00317544
Dispersion correction	-0.020855148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.37177	-35.37482	3.99695
y	1.37522	-0.65868	0.71654
z	9.23441	-8.49217	0.74224
μ [Debye]			10.49242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.91839616	Eh
Final Single Point Energy	-2159.93925131
CPCM Dielectric	-0.04545776	Eh
Nuclear Repulsion	2974.4562893	Eh
Dispersion correction	-0.020855148	Eh

Report data

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