Coumaphos_CONF25_gas

Title:	Coumaphos_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385610
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClO5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Coumaphos_CONF25_gas
Cl	6.009832	0.841662	-0.403349
S	-3.100779	1.364942	1.076328
P	-2.903776	-0.293637	0.139920
O	-1.666769	-1.234589	0.605796
O	2.518444	-0.608370	-1.432786
O	-4.087856	-1.346740	0.253481
O	-2.648754	-0.220556	-1.427884
O	4.427360	-0.411200	-2.503007
C	2.250568	0.124077	0.825679
C	1.746752	-0.450706	-0.339960
C	3.633329	0.558654	0.846886
C	-0.386281	-0.755468	0.665924
C	0.434336	-0.887823	-0.436471
C	1.383668	0.245835	1.916593
C	0.076399	-0.182644	1.846400
C	4.363352	0.379010	-0.273134
C	4.175079	1.174368	2.093543
C	3.822187	-0.229760	-1.493103
C	-4.843910	-1.505163	1.463325
C	-3.120395	0.870870	-2.230561
C	-6.173889	-0.798651	1.355869
C	-4.620018	0.848834	-2.416935
H	0.073228	-1.334834	-1.352589
H	1.738103	0.688302	2.836911
H	-0.588021	-0.078766	2.692073
H	3.602143	2.063228	2.361923
H	5.215413	1.464504	1.990522
H	4.101640	0.474388	2.927364
H	-4.282600	-1.130521	2.322700
H	-4.972837	-2.579410	1.593188
H	-2.606252	0.754832	-3.183635
H	-2.799067	1.813816	-1.782745
H	-6.035463	0.277136	1.256257
H	-6.748387	-1.161334	0.504210
H	-6.758925	-0.979706	2.258047
H	-4.959178	-0.104719	-2.819560
H	-4.908277	1.633484	-3.116836
H	-5.142613	1.038559	-1.479514

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	C16	1.715197
S2	P3	1.914825
P3	O7	1.590090
P3	O4	1.622534
P3	O6	1.588700
O4	C12	1.368511
O5	C18	1.358944
O5	C10	1.347084
O6	C19	1.435423
O7	C20	1.434554
O8	C18	1.191243
C9	C14	1.398726
C9	C10	1.393887
C9	C11	1.449598
C10	C13	1.386658
C11	C17	1.492230
C11	C16	1.348944
C12	C13	1.380654
C12	C15	1.391303
C13	H23	1.081430
C14	H24	1.080919
C14	C15	1.377488
C15	H25	1.080466
C16	C18	1.466896
C17	H26	1.091034
C17	H28	1.091157
C17	H27	1.084936
C19	C21	1.509818
C19	H29	1.092681
C19	H30	1.089722
C20	H32	1.092217
C20	C22	1.511321
C20	H31	1.089109
C21	H35	1.090400
C21	H34	1.089454
C21	H33	1.089221
C22	H37	1.090243
C22	H36	1.089220
C22	H38	1.089890

Total SCF energy

	Value	Units
Total Energy	-2119.23204375	Eh
Nuclear Repulsion	2302.48896521	Eh
Electronic Energy	-4421.72100896	Eh
One Electron Energy	-7492.23625798	Eh
Two Electron Energy	3070.51524902	Eh
Potential Energy	-4232.57236909	Eh
Kinetic Energy	2113.34032534	Eh
Virial Ratio	2.00278787
Dispersion correction	-0.018554547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.23475	36.56997	-1.66478
y	1.73836	-1.59850	0.13987
z	6.70030	-5.27299	1.42731
μ [Debye]			5.58517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23204375	Eh
Final Single Point Energy	-2119.25059829
Nuclear Repulsion	2302.48896521	Eh
Dispersion correction	-0.018554547	Eh

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