Phosalone_CONF182_gas

Title:	Phosalone_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381468
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_CONF182_gas
Cl	4.771394	0.347480	2.275736
S	-2.099345	0.505044	-1.122277
S	-0.988419	-2.694815	-1.434718
P	-1.774774	-1.390646	-0.267580
O	1.446532	3.119781	-0.482172
O	-3.248892	-1.666481	0.292981
O	-0.941093	-1.187039	1.070449
O	-0.284872	3.564764	-1.867063
N	0.455153	1.409087	-1.469424
C	1.429674	0.881166	-0.636012
C	-0.592048	0.716178	-2.141512
C	2.037071	1.978284	-0.042847
C	0.444897	2.782791	-1.343982
C	1.853375	-0.399445	-0.353871
C	3.069875	1.867609	0.853865
C	2.897975	-0.540353	0.555060
C	3.486876	0.569847	1.142821
C	-4.311321	-2.096950	-0.570579
C	-1.316066	-0.273622	2.113101
C	-5.334950	-2.831870	0.258815
C	-0.085371	0.063408	2.918280
H	-0.904888	1.297486	-3.005815
H	-0.254245	-0.263340	-2.480826
H	1.390856	-1.273006	-0.792695
H	3.531153	2.732295	1.308786
H	3.248401	-1.530014	0.810137
H	-4.749699	-1.219782	-1.052017
H	-3.909408	-2.744958	-1.353491
H	-1.748442	0.633074	1.681223
H	-2.077597	-0.748095	2.734299
H	-4.907125	-3.724723	0.712467
H	-5.739156	-2.200506	1.049101
H	-6.162580	-3.141582	-0.379144
H	0.659242	0.578896	2.313243
H	-0.362610	0.719434	3.743409
H	0.374322	-0.830127	3.338254

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	1.727116
S2	C11	1.831765
S2	P4	2.104636
S3	P4	1.918703
P4	O6	1.601043
P4	O7	1.589592
O5	C12	1.358219
O5	C13	1.363654
O6	C18	1.435199
O7	C19	1.435987
O8	C13	1.190655
N9	C10	1.386711
N9	C13	1.379458
N9	C11	1.424238
C10	C12	1.387243
C10	C14	1.378075
C11	H22	1.087570
C11	H23	1.090275
C12	C15	1.372234
C14	C16	1.391833
C14	H24	1.081480
C15	C17	1.393403
C15	H25	1.080469
C16	C17	1.387376
C16	H26	1.080413
C18	H27	1.092420
C18	H28	1.092886
C18	C20	1.508582
C19	H29	1.093419
C19	H30	1.091302
C19	C21	1.508812
C20	H31	1.089046
C20	H32	1.089291
C20	H33	1.089901
C21	H36	1.089082
C21	H34	1.089149
C21	H35	1.089986

Total SCF energy

	Value	Units
Total Energy	-2420.14356889	Eh
Nuclear Repulsion	2447.48223175	Eh
Electronic Energy	-4867.62580064	Eh
One Electron Energy	-8200.09552539	Eh
Two Electron Energy	3332.46972475	Eh
Potential Energy	-4834.17134622	Eh
Kinetic Energy	2414.02777732	Eh
Virial Ratio	2.00253344
Dispersion correction	-0.021400378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.86456	23.93666	-0.92790
y	-10.11561	9.43158	-0.68403
z	5.46391	-4.89071	0.57320
μ [Debye]			3.27236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14356889	Eh
Final Single Point Energy	-2420.16496927
Nuclear Repulsion	2447.48223175	Eh
Dispersion correction	-0.021400378	Eh

Report data

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