sulcotrione_CONF11_water

Title:	sulcotrione_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376634
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClO5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
sulcotrione_CONF11_water
Cl	0.563362	0.986706	1.943021
S	-4.353147	-0.008395	-0.050972
O	4.253397	-1.727269	0.387839
O	1.172816	1.308998	-1.413084
O	1.828237	-2.320423	0.361702
O	-5.030195	-1.206994	-0.542901
O	-4.730690	0.519546	1.259366
C	2.596179	-0.217357	-0.337505
C	4.550388	1.835601	-0.182854
C	5.039146	0.400416	-0.243243
C	3.418549	2.037027	-1.171811
C	3.916330	-0.554963	-0.058398
C	2.289534	1.056712	-0.986770
C	1.565689	-1.167867	0.000481
C	0.115251	-0.806011	-0.036978
C	-2.604369	-0.330467	-0.040896
C	-0.440969	0.125919	0.832360
C	-0.719837	-1.514252	-0.891172
C	-1.800898	0.372627	0.843150
C	-2.083012	-1.274848	-0.909907
C	-4.528330	1.278918	-1.258373
H	-0.299554	-2.254009	-1.559191
H	4.209816	2.064755	0.829190
H	5.371593	2.515104	-0.405487
H	5.804190	0.196601	0.506686
H	5.493660	0.194041	-1.218953
H	3.792434	1.902174	-2.193712
H	3.009214	3.046816	-1.121162
H	-2.216065	1.097067	1.530399
H	-2.715985	-1.827264	-1.590646
H	-5.587259	1.530525	-1.325821
H	-3.959290	2.152063	-0.945403
H	-4.170141	0.923001	-2.222277
H	3.424284	-2.283845	0.453149

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.727195
S2	O6	1.461858
S2	C16	1.778217
S2	C21	1.773607
S2	O7	1.462274
O3	H34	1.000735
O3	C12	1.298862
O4	C13	1.221659
O5	C14	1.236041
C8	C12	1.390927
C8	C14	1.442086
C8	C13	1.462473
C9	C10	1.517329
C9	H24	1.088884
C9	H23	1.092124
C9	C11	1.516466
C10	C12	1.485810
C10	H26	1.095985
C10	H25	1.090517
C11	C13	1.506630
C11	H27	1.096475
C11	H28	1.090777
C14	C15	1.495364
C15	C17	1.390548
C15	C18	1.388749
C16	C20	1.385225
C16	C19	1.386162
C17	C19	1.382168
C18	H22	1.081724
C18	C20	1.384164
C19	H29	1.081429
C20	H30	1.081307
C21	H33	1.088158
C21	H31	1.090498
C21	H32	1.088181

Solvation input


CPCM Dielectric	-0.05074476Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1775.97085807	Eh
Nuclear Repulsion	2008.34567887	Eh
Electronic Energy	-3784.31653695	Eh
One Electron Energy	-6430.56868148	Eh
Two Electron Energy	2646.25214453	Eh
Potential Energy	-3546.62354472	Eh
Kinetic Energy	1770.65268664	Eh
Virial Ratio	2.00300351
Dispersion correction	-0.018192351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.12092	-7.34144	3.77948
y	7.17269	-5.53885	1.63384
z	-11.47555	9.69781	-1.77773
μ [Debye]			11.39968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1775.97085807	Eh
Final Single Point Energy	-1775.98905042
CPCM Dielectric	-0.05074476	Eh
Nuclear Repulsion	2008.34567887	Eh
Dispersion correction	-0.018192351	Eh

Report data

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