Coumaphos_CONF20_gas

Title:	Coumaphos_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385613
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_CONF20_gas
Cl	5.783491	0.926007	-0.344408
S	-3.389804	1.311204	0.910946
P	-3.103214	-0.341058	-0.013557
O	-1.878025	-1.259532	0.534904
O	2.344695	-0.615257	-1.419644
O	-4.267102	-1.419830	0.024949
O	-2.765938	-0.264555	-1.565838
O	4.273230	-0.402952	-2.450850
C	2.003936	0.186817	0.805774
C	1.543783	-0.441578	-0.350434
C	3.377962	0.645868	0.849551
C	-0.608528	-0.757076	0.611714
C	0.245760	-0.915934	-0.461380
C	1.105058	0.332411	1.867722
C	-0.190833	-0.125735	1.779245
C	4.140873	0.443241	-0.244611
C	3.875834	1.308044	2.091079
C	3.641339	-0.209520	-1.459678
C	-5.188864	-1.515467	1.118103
C	-2.892250	0.935033	-2.344957
C	-4.558666	-2.097162	2.363509
C	-1.590806	1.700812	-2.381802
H	-0.080834	-1.409575	-1.366528
H	1.424542	0.817961	2.779058
H	-0.881034	-0.002266	2.601427
H	3.283557	2.196457	2.315779
H	4.914507	1.610458	2.007591
H	3.788800	0.633134	2.943994
H	-5.988348	-2.157163	0.750061
H	-5.611992	-0.529103	1.323304
H	-3.694821	1.559744	-1.948065
H	-3.184017	0.601253	-3.340189
H	-4.086412	-3.057812	2.161533
H	-3.812922	-1.424708	2.787541
H	-5.329505	-2.250327	3.119022
H	-1.315976	2.055797	-1.389018
H	-1.699646	2.570744	-3.030235
H	-0.777128	1.090880	-2.773481

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	1.714997
S2	P3	1.914891
P3	O7	1.590341
P3	O6	1.587409
P3	O4	1.626497
O4	C12	1.367474
O5	C18	1.359232
O5	C10	1.347158
O6	C19	1.433101
O7	C20	1.435964
O8	C18	1.191270
C9	C14	1.398897
C9	C10	1.394072
C9	C11	1.449342
C10	C13	1.386429
C11	C17	1.492563
C11	C16	1.349178
C12	C13	1.380788
C12	C15	1.391470
C13	H23	1.081498
C14	H24	1.080908
C14	C15	1.377338
C15	H25	1.080558
C16	C18	1.466976
C17	H26	1.091128
C17	H28	1.091120
C17	H27	1.085019
C19	H30	1.092730
C19	H29	1.089221
C19	C21	1.512136
C20	H31	1.091745
C20	H32	1.089506
C20	C22	1.510474
C21	H33	1.089342
C21	H35	1.090162
C21	H34	1.090015
C22	H38	1.089725
C22	H37	1.090455
C22	H36	1.089571

Total SCF energy

	Value	Units
Total Energy	-2119.23150180	Eh
Nuclear Repulsion	2337.06703488	Eh
Electronic Energy	-4456.29853668	Eh
One Electron Energy	-7561.29499350	Eh
Two Electron Energy	3104.99645682	Eh
Potential Energy	-4232.56919492	Eh
Kinetic Energy	2113.33769312	Eh
Virial Ratio	2.00278886
Dispersion correction	-0.019620233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.52468	25.18234	-1.34234
y	1.23042	-1.00266	0.22776
z	8.81640	-7.37693	1.43946
μ [Debye]			5.03623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.2315018	Eh
Final Single Point Energy	-2119.25112203
Nuclear Repulsion	2337.06703488	Eh
Dispersion correction	-0.019620233	Eh

Report data

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