Phosalone_CONF167_gas

Title:	Phosalone_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381475
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_CONF167_gas
Cl	4.819614	-2.218192	0.192673
S	-1.918047	1.805810	-0.673499
S	-1.524710	0.216167	2.324244
P	-1.967250	0.054170	0.454461
O	2.044758	1.173820	-2.479273
O	-1.056243	-0.927771	-0.410023
O	-3.447488	-0.446857	0.114653
O	0.481882	2.758007	-2.895453
N	0.808855	1.872732	-0.786529
C	1.660984	0.903262	-0.284937
C	-0.306681	2.491253	-0.147887
C	2.424594	0.492717	-1.368725
C	1.036577	2.027160	-2.137764
C	1.873793	0.372100	0.968408
C	3.405570	-0.461674	-1.272856
C	2.864438	-0.598521	1.094195
C	3.606708	-1.004064	-0.005242
C	-0.477961	-2.120316	0.146020
C	-4.584643	0.020025	0.859345
C	-1.505147	-3.201043	0.392395
C	-5.068142	-1.042458	1.817303
H	-0.212840	2.405902	0.933998
H	-0.349053	3.546235	-0.413664
H	1.283315	0.663249	1.825413
H	3.988870	-0.772847	-2.127451
H	3.054618	-1.041444	2.061465
H	0.260080	-2.434683	-0.590537
H	0.052710	-1.869532	1.066496
H	-4.341965	0.939974	1.397621
H	-5.346952	0.261316	0.118596
H	-0.997612	-4.114897	0.702182
H	-2.197657	-2.924110	1.187369
H	-2.079105	-3.420726	-0.506772
H	-5.319333	-1.964439	1.293916
H	-4.314372	-1.259985	2.572983
H	-5.965497	-0.692120	2.327944

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	1.727547
S2	C11	1.828278
S2	P4	2.083976
S3	P4	1.928257
P4	O7	1.599250
P4	O6	1.594200
O5	C12	1.357016
O5	C13	1.364275
O6	C18	1.437274
O7	C19	1.437243
O8	C13	1.189923
N9	C11	1.426483
N9	C10	1.384771
N9	C13	1.378964
C10	C14	1.377786
C10	C12	1.387892
C11	H22	1.089296
C11	H23	1.088770
C12	C15	1.371994
C14	H24	1.080689
C14	C16	1.392589
C15	C17	1.393373
C15	H25	1.080463
C16	H26	1.080722
C16	C17	1.387152
C18	C20	1.511219
C18	H27	1.089058
C18	H28	1.091687
C19	H29	1.093133
C19	H30	1.089975
C19	C21	1.510074
C20	H31	1.090270
C20	H33	1.089123
C20	H32	1.090067
C21	H36	1.090292
C21	H35	1.089284
C21	H34	1.089532

Total SCF energy

	Value	Units
Total Energy	-2420.14079865	Eh
Nuclear Repulsion	2469.91900508	Eh
Electronic Energy	-4890.05980373	Eh
One Electron Energy	-8245.18151488	Eh
Two Electron Energy	3355.12171115	Eh
Potential Energy	-4834.18196577	Eh
Kinetic Energy	2414.04116712	Eh
Virial Ratio	2.00252673
Dispersion correction	-0.021995276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.24013	25.54702	-0.69310
y	-9.51499	8.88607	-0.62891
z	10.80690	-9.73522	1.07169
μ [Debye]			3.61654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14079865	Eh
Final Single Point Energy	-2420.16279392
Nuclear Repulsion	2469.91900508	Eh
Dispersion correction	-0.021995276	Eh

Report data

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