Phosalone_CONF152_gas

Title:	Phosalone_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381479
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_CONF152_gas
Cl	4.759494	0.283386	2.296774
S	-2.093123	0.644012	-1.104576
S	-1.153778	-2.608005	-1.384975
P	-1.876144	-1.257615	-0.228340
O	1.577758	3.118079	-0.564852
O	-3.369404	-1.439918	0.318477
O	-1.041040	-1.087053	1.112964
O	-0.123087	3.599281	-1.975601
N	0.497083	1.424880	-1.485776
C	1.442611	0.879354	-0.631121
C	-0.582558	0.761055	-2.134766
C	2.106793	1.965348	-0.079407
C	0.560688	2.801122	-1.416023
C	1.800842	-0.409913	-0.301998
C	3.134351	1.835313	0.820700
C	2.839150	-0.570301	0.611164
C	3.484747	0.529470	1.157734
C	-4.422629	-1.881041	-0.555783
C	-1.368393	-0.140986	2.142605
C	-4.705054	-3.349440	-0.349800
C	-0.119581	0.156963	2.935214
H	-0.872351	1.332759	-3.013517
H	-0.290874	-0.241494	-2.448792
H	1.295082	-1.274018	-0.710947
H	3.640875	2.691500	1.242497
H	3.140703	-1.566271	0.901648
H	-5.290191	-1.269454	-0.308840
H	-4.163017	-1.679043	-1.598491
H	-1.764211	0.776621	1.699015
H	-2.145600	-0.572405	2.775577
H	-3.841926	-3.955549	-0.619986
H	-4.970918	-3.560903	0.685130
H	-5.541368	-3.651577	-0.980741
H	-0.366149	0.830536	3.756042
H	0.309148	-0.749144	3.361016
H	0.639541	0.638851	2.320372

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	1.727122
S2	P4	2.105007
S2	C11	1.832156
S3	P4	1.919159
P4	O7	1.589209
P4	O6	1.600646
O5	C12	1.358059
O5	C13	1.363593
O6	C18	1.438125
O7	C19	1.436093
O8	C13	1.190686
N9	C13	1.379476
N9	C10	1.386383
N9	C11	1.423895
C10	C12	1.387411
C10	C14	1.377992
C11	H23	1.090319
C11	H22	1.087671
C12	C15	1.372216
C14	C16	1.392003
C14	H24	1.081531
C15	H25	1.080526
C15	C17	1.393411
C16	C17	1.387455
C16	H26	1.080403
C18	C20	1.509433
C18	H27	1.089809
C18	H28	1.093362
C19	H29	1.093365
C19	H30	1.091250
C19	C21	1.508819
C20	H32	1.089257
C20	H31	1.088742
C20	H33	1.090318
C21	H36	1.089272
C21	H35	1.089103
C21	H34	1.090071

Total SCF energy

	Value	Units
Total Energy	-2420.14308833	Eh
Nuclear Repulsion	2451.04815351	Eh
Electronic Energy	-4871.19124184	Eh
One Electron Energy	-8207.23508671	Eh
Two Electron Energy	3336.04384487	Eh
Potential Energy	-4834.17252507	Eh
Kinetic Energy	2414.02943674	Eh
Virial Ratio	2.00253255
Dispersion correction	-0.021624312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.49857	22.59348	-0.90508
y	-11.06450	10.36760	-0.69690
z	4.13011	-3.55214	0.57797
μ [Debye]			3.25399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14308833	Eh
Final Single Point Energy	-2420.16471264
Nuclear Repulsion	2451.04815351	Eh
Dispersion correction	-0.021624312	Eh

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