CHLORMEZANONE_S_3

Title:	CHLORMEZANONE_S_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285691
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C11H13ClNO3S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

30
CHLORMEZANONE_S_3
Cl	-4.988968	-0.293210	-0.471209
S	1.660237	1.553754	-0.018409
O	2.999448	1.599354	0.483886
O	0.797160	2.681321	0.015062
O	3.002373	-2.446429	-0.316192
N	1.613403	-1.055081	0.684040
C	0.838824	0.183226	0.855966
C	1.714001	0.830988	-1.630563
C	2.561776	-0.431429	-1.543326
C	-0.620563	0.017973	0.523295
C	2.355080	-1.310991	-0.346356
C	1.508766	-2.004053	1.805392
C	-1.538403	0.882797	1.111888
C	-1.071594	-0.947555	-0.369360
C	-2.882386	0.793027	0.805258
C	-2.417085	-1.048872	-0.678187
C	-3.318124	-0.173540	-0.091254
H	0.964009	0.478215	1.900606
H	2.165059	1.560331	-2.301855
H	0.688854	0.645710	-1.948397
H	3.620866	-0.158323	-1.517219
H	2.408244	-1.053192	-2.429247
H	2.273713	-1.767448	2.543627
H	1.636465	-3.021481	1.453649
H	0.519767	-1.891355	2.241023
H	-1.203068	1.644506	1.804375
H	-0.387430	-1.651868	-0.828171
H	-3.594780	1.467348	1.259498
H	-2.769490	-1.804849	-1.365880
H	3.542956	-2.586589	-1.100348

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.717675
S2	C7	1.821427
S2	C8	1.767575
S2	O3	1.431037
S2	O4	1.420362
O5	C11	1.307332
O5	H30	0.962692
N6	C12	1.472728
N6	C7	1.470692
N6	C11	1.295103
C7	C10	1.505918
C7	H18	1.092686
C8	C9	1.523164
C8	H20	1.089161
C8	H19	1.089049
C9	C11	1.499697
C9	H21	1.094048
C9	H22	1.093168
C10	C13	1.391687
C10	C14	1.390146
C12	H23	1.089090
C12	H25	1.086552
C12	H24	1.084062
C13	C15	1.381438
C13	H26	1.082677
C14	C16	1.384191
C14	H27	1.083810
C15	C17	1.388472
C15	H28	1.080994
C16	C17	1.386567
C16	H29	1.081024

Total SCF energy

	Value	Units
Total Energy	-1565.65041319	Eh
Nuclear Repulsion	1558.70748865	Eh
Electronic Energy	-3124.35790184	Eh
One Electron Energy	-5225.47083420	Eh
Two Electron Energy	2101.11293236	Eh
Potential Energy	-3126.94395668	Eh
Kinetic Energy	1561.29354349	Eh
Virial Ratio	2.00279055
Dispersion correction	-0.016990306	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	16.67765	-13.82372	2.85393
y	-7.55271	4.74819	-2.80452
z	0.35959	-1.21127	-0.85169
μ [Debye]			10.39830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1565.65041319	Eh
Final Single Point Energy	-1565.66745642
Nuclear Repulsion	1558.70748865	Eh
Zero point vibrational energy	0.23689609	Eh
Dispersion correction	-0.016990306	Eh


Total enthalpy	-1565.41403812	Eh
Final Gibbs free energy	-1565.47228392	Eh

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