Coumaphos_CONF45_water

Title:	Coumaphos_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385483
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_CONF45_water
Cl	5.951996	0.192695	-0.525445
S	-4.721851	-0.730128	1.302414
P	-3.390612	-0.089716	0.087555
O	-1.924458	-0.231856	0.781256
O	2.654539	-0.691368	1.388361
O	-3.256544	-0.782033	-1.334889
O	-3.491753	1.418422	-0.402067
O	4.770791	-0.971780	1.872220
C	1.937093	0.367612	-0.631679
C	1.656503	-0.251149	0.583908
C	3.316185	0.535290	-1.034388
C	-0.686499	-0.010844	0.249921
C	0.365256	-0.450288	1.034429
C	0.848805	0.794970	-1.397571
C	-0.451148	0.617750	-0.973960
C	4.268405	0.074925	-0.191030
C	3.607691	1.194717	-2.335907
C	3.962565	-0.560813	1.079052
C	-3.488803	-2.194696	-1.534621
C	-3.953851	2.480053	0.463056
C	-2.410570	-3.058159	-0.928948
C	-2.993836	2.786401	1.585821
H	0.183685	-0.937146	1.983915
H	1.016621	1.280691	-2.348421
H	-1.250135	0.979595	-1.602332
H	3.149867	0.635642	-3.153123
H	4.670969	1.276641	-2.535519
H	3.180048	2.198176	-2.354023
H	-3.518927	-2.313491	-2.615563
H	-4.471726	-2.453412	-1.137457
H	-4.940790	2.218973	0.848712
H	-4.064615	3.337403	-0.197151
H	-1.420295	-2.776512	-1.286698
H	-2.414902	-3.024410	0.160762
H	-2.588461	-4.092402	-1.223723
H	-3.344997	3.676249	2.108272
H	-1.990682	2.993462	1.213022
H	-2.939606	1.979700	2.316862

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	1.720518
S2	P3	1.912644
P3	O4	1.628199
P3	O7	1.588848
P3	O6	1.587647
O4	C12	1.365176
O5	C18	1.350425
O5	C10	1.355365
O6	C19	1.445494
O7	C20	1.445349
O8	C18	1.204674
C9	C14	1.397711
C9	C11	1.446439
C9	C10	1.392569
C10	C13	1.382007
C11	C17	1.487875
C11	C16	1.352742
C12	C13	1.383746
C12	C15	1.395853
C13	H23	1.082369
C14	C15	1.378670
C14	H24	1.080834
C15	H25	1.078964
C16	C18	1.452862
C17	H28	1.090934
C17	H27	1.084950
C17	H26	1.090876
C19	H29	1.087867
C19	H30	1.091243
C19	C21	1.508309
C20	H31	1.091303
C20	H32	1.087746
C20	C22	1.508668
C21	H35	1.090044
C21	H34	1.090241
C21	H33	1.089933
C22	H38	1.090013
C22	H36	1.089999
C22	H37	1.090033

Solvation input


CPCM Dielectric	-0.03697081Eh
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	-2119.24372814	Eh
Nuclear Repulsion	2320.21409785	Eh
Electronic Energy	-4439.45782599	Eh
One Electron Energy	-7527.13941660	Eh
Two Electron Energy	3087.68159060	Eh
Potential Energy	-4232.50627126	Eh
Kinetic Energy	2113.26254312	Eh
Virial Ratio	2.00283031
Dispersion correction	-0.019732372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.79170	22.18389	-1.60782
y	4.72643	-3.13156	1.59487
z	-8.74680	5.65045	-3.09635
μ [Debye]			9.75072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24372814	Eh
Final Single Point Energy	-2119.26346051
CPCM Dielectric	-0.03697081	Eh
Nuclear Repulsion	2320.21409785	Eh
Dispersion correction	-0.019732372	Eh

Report data

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