Coumaphos_CONF139_water

Title:	Coumaphos_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385512
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_CONF139_water
Cl	5.688861	1.189496	-0.035746
S	-2.657713	-1.018044	2.331022
P	-3.038060	-0.739097	0.473693
O	-1.922578	-1.280462	-0.586685
O	2.499283	-0.840628	0.971694
O	-4.306542	-1.543969	-0.024669
O	-3.239223	0.773506	0.012782
O	4.534206	-0.780814	1.776635
C	1.829532	0.470802	-0.913409
C	1.548787	-0.460948	0.082979
C	3.159769	1.039703	-0.985745
C	-0.684307	-0.692298	-0.674325
C	0.302073	-1.048890	0.222931
C	0.799953	0.800577	-1.803102
C	-0.449044	0.230508	-1.689122
C	4.067409	0.616226	-0.077235
C	3.453151	2.047959	-2.040096
C	3.762186	-0.364556	0.951258
C	-4.648237	-1.848317	-1.399822
C	-3.123371	1.918883	0.885456
C	-4.958683	-0.632788	-2.238184
C	-1.710755	2.440871	0.922043
H	0.119367	-1.776226	1.002405
H	0.976970	1.515518	-2.594067
H	-1.237083	0.488403	-2.383553
H	3.282067	1.621881	-3.029561
H	4.474674	2.411474	-2.000991
H	2.784279	2.903633	-1.938009
H	-5.526339	-2.485436	-1.315125
H	-3.850124	-2.442708	-1.844993
H	-3.474852	1.656921	1.883830
H	-3.806779	2.658664	0.472096
H	-5.339686	-0.974869	-3.200608
H	-5.727232	-0.011955	-1.778441
H	-4.079414	-0.021491	-2.436437
H	-1.020847	1.708024	1.342273
H	-1.678933	3.330088	1.552451
H	-1.360532	2.722792	-0.070678

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	1.720310
S2	P3	1.916284
P3	O6	1.582792
P3	O4	1.631496
P3	O7	1.594012
O4	C12	1.373657
O5	C18	1.349810
O5	C10	1.355512
O6	C19	1.449286
O7	C20	1.444600
O8	C18	1.204381
C9	C10	1.392754
C9	C11	1.448589
C9	C14	1.400121
C10	C13	1.385481
C11	C16	1.352233
C11	C17	1.488056
C12	C13	1.380280
C12	C15	1.391665
C13	H23	1.081656
C14	H24	1.080787
C14	C15	1.377666
C15	H25	1.081550
C16	C18	1.453579
C17	H28	1.090866
C17	H27	1.084980
C17	H26	1.090804
C19	H29	1.088190
C19	H30	1.090166
C19	C21	1.508886
C20	H32	1.088664
C20	C22	1.506418
C20	H31	1.090373
C21	H35	1.089083
C21	H33	1.090157
C21	H34	1.089709
C22	H36	1.090702
C22	H37	1.090474
C22	H38	1.089785

Solvation input


CPCM Dielectric	-0.03990416Eh
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	-2119.24252362	Eh
Nuclear Repulsion	2346.92851624	Eh
Electronic Energy	-4466.17103986	Eh
One Electron Energy	-7580.81925361	Eh
Two Electron Energy	3114.64821375	Eh
Potential Energy	-4232.48586794	Eh
Kinetic Energy	2113.24334432	Eh
Virial Ratio	2.00283885
Dispersion correction	-0.020622181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.69881	26.33635	-2.36246
y	11.67809	-9.24426	2.43383
z	-15.77160	11.56532	-4.20627
μ [Debye]			13.73452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24252362	Eh
Final Single Point Energy	-2119.2631458
CPCM Dielectric	-0.03990416	Eh
Nuclear Repulsion	2346.92851624	Eh
Dispersion correction	-0.020622181	Eh

Report data

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