Oxazosulfyl_CONF11_water

Title:	Oxazosulfyl_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352081
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_CONF11_water
S	3.929623	-1.349500	-0.492070
S	-4.255434	-0.202825	-0.812825
F	-4.527051	2.034650	0.511934
F	-6.363606	0.952825	0.163693
F	-4.967002	0.258884	1.656886
O	1.260251	-0.211654	0.873596
O	2.682859	-1.449489	-1.251417
O	5.169392	-1.755531	-1.152737
O	-4.350290	0.557505	-2.046851
O	-4.862578	-1.516948	-0.694946
N	0.717950	1.347332	-0.622459
N	3.229640	2.526923	0.385236
C	4.128017	0.356966	-0.007890
C	3.055279	1.233529	0.156193
C	-0.404841	0.606104	-0.311061
C	3.798287	-2.263318	1.041280
C	-2.591611	-0.242474	-0.253389
C	-0.053124	-0.368805	0.616914
C	1.646681	0.815148	0.081276
C	-1.706982	0.694621	-0.769797
C	-2.227001	-1.225582	0.677597
C	-0.926507	-1.301408	1.139018
C	5.419572	0.849560	0.104190
C	3.442058	-3.712468	0.766003
C	-5.085131	0.838105	0.475459
C	5.592827	2.194467	0.370444
C	4.467334	2.992279	0.486662
H	4.766948	-2.163048	1.533258
H	3.048729	-1.775959	1.661832
H	-1.998706	1.441679	-1.494892
H	-2.952056	-1.941683	1.038178
H	-0.622097	-2.051843	1.854387
H	6.277318	0.204471	-0.026569
H	3.424262	-4.245199	1.715304
H	4.173729	-4.202739	0.126069
H	2.456380	-3.806847	0.314642
H	6.581125	2.619650	0.466339
H	4.565626	4.054721	0.667943

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	O7	1.463225
S1	O8	1.462316
S1	C16	1.789825
S1	C13	1.784886
S2	C17	1.755804
S2	O10	1.452391
S2	O9	1.452556
S2	C25	1.852460
F3	C25	1.320797
F4	C25	1.320930
F5	C25	1.321068
O6	C18	1.347418
O6	C19	1.353300
N11	C15	1.380959
N11	C19	1.281017
N12	C27	1.326171
N12	C14	1.325040
C13	C23	1.386840
C13	C14	1.395010
C14	C19	1.471327
C15	C20	1.383418
C15	C18	1.391147
C16	C24	1.517469
C16	H28	1.091055
C16	H29	1.088320
C17	C21	1.402204
C17	C20	1.388306
C18	C22	1.380268
C20	H30	1.081185
C21	C22	1.382007
C21	H31	1.080983
C22	H32	1.080542
C23	H33	1.081187
C23	C26	1.381913
C24	H36	1.088207
C24	H34	1.088711
C24	H35	1.088680
C26	H37	1.080143
C26	C27	1.384466
C27	H38	1.082269

Solvation input


CPCM Dielectric	-0.05359321Eh
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	-2159.91908995	Eh
Nuclear Repulsion	2942.98954402	Eh
Electronic Energy	-5102.90863397	Eh
One Electron Energy	-8823.14538983	Eh
Two Electron Energy	3720.23675586	Eh
Potential Energy	-4312.98272218	Eh
Kinetic Energy	2153.06363223	Eh
Virial Ratio	2.00318405
Dispersion correction	-0.020437060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.69973	-38.87193	3.82780
y	-14.17213	14.24005	0.06792
z	5.29728	-1.02629	4.27100
μ [Debye]			14.57894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.91908995	Eh
Final Single Point Energy	-2159.93952701
CPCM Dielectric	-0.05359321	Eh
Nuclear Repulsion	2942.98954402	Eh
Dispersion correction	-0.020437060	Eh

Report data

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