Coumaphos_CONF7_water

Title:	Coumaphos_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385471
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_CONF7_water
Cl	6.250127	0.440202	0.290110
S	-2.985624	0.369846	1.846714
P	-3.020149	-0.082235	-0.015392
O	-1.624464	-0.635758	-0.637479
O	2.944138	-1.523340	-0.442310
O	-3.993151	-1.245698	-0.480638
O	-3.352947	1.071139	-1.054176
O	5.050177	-2.120396	-0.433018
C	2.249663	0.721995	-0.004986
C	1.956519	-0.603894	-0.313838
C	3.628951	1.106495	0.203213
C	-0.372299	-0.142594	-0.402911
C	0.662121	-1.054361	-0.502703
C	1.175573	1.613353	0.085765
C	-0.123292	1.199266	-0.115713
C	4.569687	0.143386	0.070597
C	3.933614	2.520476	0.552640
C	4.252577	-1.230827	-0.278923
C	-4.156829	-2.460587	0.290761
C	-4.348769	2.085386	-0.793346
C	-5.450094	-2.425764	1.063285
C	-5.754697	1.538046	-0.799717
H	0.467662	-2.094431	-0.731276
H	1.355535	2.654894	0.311832
H	-0.921356	1.925522	-0.057566
H	3.430507	2.793524	1.481540
H	3.561247	3.191446	-0.222845
H	4.995768	2.704610	0.676372
H	-3.304877	-2.608076	0.957352
H	-4.150003	-3.270757	-0.436755
H	-4.210388	2.812109	-1.590883
H	-4.118753	2.575874	0.154083
H	-5.585681	-3.379785	1.573422
H	-5.443995	-1.638846	1.817073
H	-6.305152	-2.274797	0.404367
H	-5.949855	0.882499	0.049666
H	-5.970088	0.994349	-1.719306
H	-6.452861	2.372665	-0.734943

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	1.720513
S2	P3	1.916509
P3	O7	1.587482
P3	O6	1.586453
P3	O4	1.625213
O4	C12	1.366071
O5	C10	1.355462
O5	C18	1.350656
O6	C19	1.448379
O7	C20	1.445127
O8	C18	1.204676
C9	C14	1.398722
C9	C11	1.446936
C9	C10	1.392589
C10	C13	1.383494
C11	C17	1.488039
C11	C16	1.352830
C12	C13	1.382499
C12	C15	1.394660
C13	H23	1.082500
C14	H24	1.080879
C14	C15	1.378083
C15	H25	1.080618
C16	C18	1.452992
C17	H28	1.085074
C17	H26	1.091113
C17	H27	1.090979
C19	H30	1.088899
C19	H29	1.091750
C19	C21	1.506831
C20	H32	1.091379
C20	H31	1.087815
C20	C22	1.508726
C21	H35	1.089995
C21	H34	1.089713
C21	H33	1.090312
C22	H37	1.089791
C22	H38	1.090054
C22	H36	1.090541

Solvation input


CPCM Dielectric	-0.03627564Eh
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	-2119.24451447	Eh
Nuclear Repulsion	2281.25385125	Eh
Electronic Energy	-4400.49836573	Eh
One Electron Energy	-7449.85225992	Eh
Two Electron Energy	3049.35389419	Eh
Potential Energy	-4232.50281667	Eh
Kinetic Energy	2113.25830220	Eh
Virial Ratio	2.00283269
Dispersion correction	-0.018446900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.99284	38.81824	-3.17460
y	6.66227	-4.25611	2.40616
z	0.95536	-1.07584	-0.12049
μ [Debye]			10.12969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24451447	Eh
Final Single Point Energy	-2119.26296137
CPCM Dielectric	-0.03627564	Eh
Nuclear Repulsion	2281.25385125	Eh
Dispersion correction	-0.018446900	Eh

Report data

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