Coumaphos_CONF60_water

Title:	Coumaphos_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385476
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_CONF60_water
Cl	5.921435	0.448198	-0.633752
S	-3.366078	1.981051	1.023370
P	-3.056946	0.221620	0.336308
O	-1.849067	-0.629344	1.012612
O	2.315856	-0.987445	-1.135184
O	-4.279825	-0.753815	0.587071
O	-2.634431	0.111986	-1.196623
O	4.192217	-1.281335	-2.224333
C	2.154577	0.446131	0.773484
C	1.579459	-0.432333	-0.142044
C	3.563221	0.760905	0.652458
C	-0.534357	-0.244178	0.911846
C	0.241235	-0.784534	-0.093984
C	1.330099	0.973325	1.773867
C	-0.005241	0.639578	1.847235
C	4.245669	0.176516	-0.357867
C	4.175610	1.698813	1.631925
C	3.631370	-0.737502	-1.307687
C	-4.348002	-2.109904	0.072801
C	-3.181815	0.972702	-2.217405
C	-4.167778	-3.110883	1.184887
C	-4.634796	0.681342	-2.498180
H	-0.172517	-1.477746	-0.814640
H	1.739099	1.653847	2.507275
H	-0.630510	1.043759	2.631000
H	3.664502	2.662119	1.601221
H	5.230677	1.870661	1.445295
H	4.068807	1.309604	2.645375
H	-3.610278	-2.263504	-0.715579
H	-5.334782	-2.198766	-0.378979
H	-2.568313	0.782307	-3.095771
H	-3.036276	2.013398	-1.922138
H	-3.173598	-3.053762	1.627202
H	-4.911117	-2.977491	1.970928
H	-4.292747	-4.114026	0.775107
H	-5.277109	0.936910	-1.654711
H	-4.791424	-0.366612	-2.754705
H	-4.956844	1.284157	-3.347765

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	1.719917
S2	P3	1.913953
P3	O7	1.593868
P3	O6	1.584231
P3	O4	1.624961
O4	C12	1.373670
O5	C18	1.350113
O5	C10	1.355270
O6	C19	1.451929
O7	C20	1.443072
O8	C18	1.204385
C9	C10	1.393073
C9	C14	1.399451
C9	C11	1.448450
C10	C13	1.384629
C11	C17	1.487968
C11	C16	1.352036
C12	C13	1.380298
C12	C15	1.391381
C13	H23	1.082164
C14	H24	1.080869
C14	C15	1.378370
C15	H25	1.081023
C16	C18	1.454287
C17	H27	1.085140
C17	H26	1.090932
C17	H28	1.090858
C19	H30	1.088915
C19	H29	1.090584
C19	C21	1.507042
C20	H32	1.091518
C20	H31	1.088192
C20	C22	1.508270
C21	H35	1.090795
C21	H33	1.089633
C21	H34	1.090049
C22	H37	1.090204
C22	H38	1.090365
C22	H36	1.090560

Solvation input


CPCM Dielectric	-0.03795729Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2119.24525870	Eh
Nuclear Repulsion	2309.11927047	Eh
Electronic Energy	-4428.36452917	Eh
One Electron Energy	-7505.40885252	Eh
Two Electron Energy	3077.04432335	Eh
Potential Energy	-4232.49724502	Eh
Kinetic Energy	2113.25198632	Eh
Virial Ratio	2.00283604
Dispersion correction	-0.019019442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.17387	29.63950	-1.53436
y	-4.11530	4.13400	0.01871
z	0.93621	-0.07046	0.86575
μ [Debye]			4.47829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.2452587	Eh
Final Single Point Energy	-2119.26427814
CPCM Dielectric	-0.03795729	Eh
Nuclear Repulsion	2309.11927047	Eh
Dispersion correction	-0.019019442	Eh

Report data

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