Phosalone_CONF349_gas

Title:	Phosalone_CONF349_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381459
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15ClNO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phosalone_CONF349_gas
Cl	5.105029	0.658554	2.183701
S	-1.948688	0.510269	-0.821256
S	-1.016265	-2.761074	-0.479341
P	-2.177116	-1.352891	0.142820
O	1.854042	2.847441	-1.130140
O	-3.745718	-1.602749	0.004308
O	-2.178984	-1.028919	1.699886
O	0.081080	3.050461	-2.519535
N	0.630440	1.045435	-1.503211
C	1.603993	0.685553	-0.586932
C	-0.499993	0.287998	-1.921776
C	2.358946	1.831855	-0.384082
C	0.763582	2.385585	-1.806171
C	1.918625	-0.490794	0.058138
C	3.442441	1.874564	0.455740
C	3.012407	-0.473864	0.920299
C	3.752869	0.683885	1.109687
C	-4.303920	-1.979889	-1.259949
C	-0.985598	-0.989589	2.494028
C	-5.779013	-2.232779	-1.069381
C	-0.492878	0.425432	2.689311
H	-0.806987	0.631353	-2.906683
H	-0.256238	-0.773549	-1.972505
H	1.343871	-1.395610	-0.087641
H	4.020441	2.775606	0.601775
H	3.290849	-1.377013	1.444208
H	-4.137718	-1.177351	-1.984869
H	-3.798141	-2.876076	-1.628081
H	-1.259051	-1.440514	3.447667
H	-0.214478	-1.620560	2.044199
H	-6.221667	-2.524029	-2.021756
H	-5.953897	-3.037821	-0.357052
H	-6.294857	-1.340378	-0.717603
H	-0.189334	0.883401	1.749431
H	-1.258053	1.052578	3.145158
H	0.375973	0.416714	3.347813

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	1.726987
S2	C11	1.832830
S2	P4	2.110210
S3	P4	1.928118
P4	O6	1.594405
P4	O7	1.590414
O5	C12	1.357551
O5	C13	1.363610
O6	C18	1.432540
O7	C19	1.434008
O8	C13	1.190276
N9	C10	1.384517
N9	C13	1.380403
N9	C11	1.423652
C10	C12	1.387483
C10	C14	1.378006
C11	H23	1.090354
C11	H22	1.087281
C12	C15	1.371527
C14	C16	1.392827
C14	H24	1.081797
C15	H25	1.080411
C15	C17	1.393459
C16	H26	1.080596
C16	C17	1.387276
C18	H28	1.092925
C18	C20	1.508698
C18	H27	1.094166
C19	C21	1.511024
C19	H29	1.089742
C19	H30	1.093205
C20	H33	1.089138
C20	H31	1.089857
C20	H32	1.089077
C21	H35	1.089312
C21	H36	1.090231
C21	H34	1.088691

Total SCF energy

	Value	Units
Total Energy	-2420.14166006	Eh
Nuclear Repulsion	2413.67011561	Eh
Electronic Energy	-4833.81177567	Eh
One Electron Energy	-8132.24561299	Eh
Two Electron Energy	3298.43383733	Eh
Potential Energy	-4834.17004305	Eh
Kinetic Energy	2414.02838299	Eh
Virial Ratio	2.00253240
Dispersion correction	-0.020658363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.89978	24.47389	-0.42589
y	-10.25596	9.37417	-0.88179
z	0.77639	-0.44896	0.32742
μ [Debye]			2.62452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14166006	Eh
Final Single Point Energy	-2420.16231842
Nuclear Repulsion	2413.67011561	Eh
Dispersion correction	-0.020658363	Eh

Report data

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