Phosalone_CONF180_gas

Title:	Phosalone_CONF180_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381470
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_CONF180_gas
Cl	4.946263	0.721583	2.092499
S	-2.055993	0.554271	-1.374143
S	-0.896278	-2.604226	-0.766218
P	-1.742573	-1.025677	-0.050094
O	1.487546	3.154819	-0.816869
O	-3.232679	-1.219283	0.504839
O	-1.010747	-0.315433	1.174295
O	-0.235885	3.430098	-2.257211
N	0.547074	1.340492	-1.655851
C	1.539779	0.912341	-0.789808
C	-0.470458	0.569773	-2.289167
C	2.114579	2.072021	-0.290417
C	0.503450	2.719117	-1.653490
C	2.018167	-0.325945	-0.421325
C	3.160492	2.066229	0.597179
C	3.080263	-0.360901	0.478518
C	3.632098	0.810959	0.974728
C	-4.194268	-2.002920	-0.216295
C	-0.278014	-1.059244	2.161107
C	-5.405855	-2.192673	0.662202
C	-1.174006	-1.885685	3.054217
H	-0.707602	1.008964	-3.256064
H	-0.133215	-0.454865	-2.443513
H	1.583087	-1.244250	-0.790956
H	3.593953	2.978831	0.979535
H	3.480117	-1.314620	0.792229
H	-4.459863	-1.484859	-1.141840
H	-3.751665	-2.964344	-0.487192
H	0.459994	-1.691073	1.662842
H	0.259232	-0.302074	2.729284
H	-5.152238	-2.731948	1.574074
H	-5.856362	-1.239771	0.937006
H	-6.153104	-2.775889	0.124429
H	-0.578892	-2.314128	3.861150
H	-1.962639	-1.280952	3.499714
H	-1.632652	-2.711147	2.510433

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	1.727550
S2	P4	2.085084
S2	C11	1.830691
S3	P4	1.928955
P4	O6	1.601827
P4	O7	1.593469
O5	C13	1.363164
O5	C12	1.357488
O6	C18	1.434843
O7	C19	1.436646
O8	C13	1.190206
N9	C10	1.385210
N9	C13	1.379317
N9	C11	1.424945
C10	C12	1.387315
C10	C14	1.377674
C11	H22	1.088125
C11	H23	1.089697
C12	C15	1.371785
C14	C16	1.392475
C14	H24	1.081298
C15	C17	1.393075
C15	H25	1.080244
C16	C17	1.387084
C16	H26	1.080684
C18	H27	1.093417
C18	C20	1.508544
C18	H28	1.092529
C19	H29	1.091848
C19	H30	1.088469
C19	C21	1.511109
C20	H31	1.089334
C20	H33	1.089826
C20	H32	1.089264
C21	H34	1.090351
C21	H36	1.089699
C21	H35	1.089088

Total SCF energy

	Value	Units
Total Energy	-2420.14234794	Eh
Nuclear Repulsion	2441.81125266	Eh
Electronic Energy	-4861.95360060	Eh
One Electron Energy	-8188.88191094	Eh
Two Electron Energy	3326.92831034	Eh
Potential Energy	-4834.18226352	Eh
Kinetic Energy	2414.03991558	Eh
Virial Ratio	2.00252789
Dispersion correction	-0.020791837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.38546	24.87322	-0.51224
y	-18.08908	16.76995	-1.31913
z	7.28404	-6.75044	0.53361
μ [Debye]			3.84412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14234794	Eh
Final Single Point Energy	-2420.16313978
Nuclear Repulsion	2441.81125266	Eh
Dispersion correction	-0.020791837	Eh

Report data

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