Coumaphos_CONF39_water

Title:	Coumaphos_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385487
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_CONF39_water
Cl	6.043004	-0.352866	0.649013
S	-2.957438	0.981518	1.605983
P	-2.880232	0.109132	-0.100260
O	-1.720970	0.629116	-1.117165
O	2.537651	-1.349944	-0.778833
O	-2.586439	-1.452757	-0.102751
O	-4.143783	0.226685	-1.049981
O	4.456466	-2.401296	-0.691023
C	2.255809	0.868368	0.068819
C	1.746751	-0.274284	-0.543068
C	3.646127	0.888245	0.473009
C	-0.407317	0.700776	-0.711753
C	0.421304	-0.381203	-0.932629
C	1.382824	1.945078	0.264176
C	0.061638	1.869228	-0.118876
C	4.382254	-0.217689	0.221594
C	4.180979	2.105300	1.142051
C	3.841904	-1.397735	-0.433994
C	-3.077644	-2.332232	0.933202
C	-4.996833	1.390490	-1.116582
C	-4.576643	-2.500954	0.895881
C	-6.434104	0.945065	-1.055247
H	0.057899	-1.284188	-1.405600
H	1.741604	2.853542	0.726544
H	-0.603614	2.707373	0.033243
H	5.230457	2.014477	1.402533
H	3.620855	2.309415	2.055634
H	4.065979	2.974506	0.493334
H	-2.747210	-1.958456	1.903637
H	-2.575268	-3.278994	0.746759
H	-4.775474	1.901910	-2.053111
H	-4.766313	2.071063	-0.295125
H	-4.920703	-2.835380	-0.082303
H	-4.858703	-3.259036	1.626706
H	-5.103422	-1.583257	1.159229
H	-6.657460	0.454981	-0.107299
H	-6.678613	0.262431	-1.869125
H	-7.082050	1.816824	-1.144304

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	1.720189
S2	P3	1.917885
P3	O7	1.585039
P3	O6	1.589282
P3	O4	1.627381
O4	C12	1.376655
O5	C10	1.355785
O5	C18	1.349916
O6	C19	1.444977
O7	C20	1.444497
O8	C18	1.204527
C9	C11	1.448015
C9	C14	1.399847
C9	C10	1.392551
C10	C13	1.385640
C11	C17	1.488256
C11	C16	1.352103
C12	C13	1.380608
C12	C15	1.391654
C13	H23	1.082195
C14	H24	1.080654
C14	C15	1.377684
C15	H25	1.080827
C16	C18	1.454057
C17	H26	1.085128
C17	H27	1.090888
C17	H28	1.090678
C19	C21	1.508926
C19	H29	1.091164
C19	H30	1.087888
C20	H32	1.091380
C20	C22	1.505959
C20	H31	1.089787
C21	H35	1.090420
C21	H34	1.090115
C21	H33	1.089524
C22	H36	1.090264
C22	H38	1.089830
C22	H37	1.090033

Solvation input


CPCM Dielectric	-0.03523859Eh
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	-2119.24478317	Eh
Nuclear Repulsion	2296.25518959	Eh
Electronic Energy	-4415.49997275	Eh
One Electron Energy	-7480.10329760	Eh
Two Electron Energy	3064.60332485	Eh
Potential Energy	-4232.50370829	Eh
Kinetic Energy	2113.25892513	Eh
Virial Ratio	2.00283252
Dispersion correction	-0.018336137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.28649	36.82818	-2.45831
y	5.08448	-2.75304	2.33144
z	1.97570	-1.54612	0.42958
μ [Debye]			8.68070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24478317	Eh
Final Single Point Energy	-2119.2631193
CPCM Dielectric	-0.03523859	Eh
Nuclear Repulsion	2296.25518959	Eh
Dispersion correction	-0.018336137	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License