Coumaphos_CONF125_octanol

Title:	Coumaphos_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385581
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_CONF125_octanol
Cl	5.942454	0.086445	-0.949326
S	-4.556631	-0.236748	1.638092
P	-2.942456	-0.212111	0.610229
O	-1.691958	0.290670	1.514580
O	2.597027	-1.352136	0.480179
O	-2.382430	-1.587948	0.048240
O	-2.902116	0.700118	-0.695550
O	4.542667	-2.262409	0.060654
C	2.145601	0.955486	0.058267
C	1.742955	-0.304429	0.495361
C	3.502251	1.130459	-0.420160
C	-0.434362	0.494408	0.999766
C	0.462912	-0.554387	0.964588
C	1.206779	1.991856	0.116359
C	-0.072439	1.770858	0.578948
C	4.307036	0.044396	-0.418546
C	3.930997	2.478539	-0.882541
C	3.870963	-1.266651	0.043128
C	-3.240951	-2.651491	-0.413614
C	-3.540106	1.993611	-0.760524
C	-3.909225	-2.335075	-1.727831
C	-4.833139	1.907070	-1.530439
H	0.190456	-1.542839	1.309584
H	1.478916	2.986888	-0.206494
H	-0.783653	2.584165	0.630774
H	3.836730	3.203672	-0.072569
H	3.293994	2.821499	-1.699055
H	4.959174	2.495546	-1.229129
H	-3.977089	-2.876954	0.360706
H	-2.581055	-3.512115	-0.510070
H	-2.827259	2.647694	-1.261539
H	-3.708632	2.391338	0.242211
H	-4.444098	-3.222833	-2.068686
H	-4.638655	-1.529187	-1.639960
H	-3.182124	-2.068680	-2.494870
H	-5.259905	2.906046	-1.627886
H	-5.562839	1.280256	-1.019056
H	-4.673762	1.513460	-2.534446

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	1.719909
S2	P3	1.913810
P3	O7	1.593376
P3	O4	1.623079
P3	O6	1.588203
O4	C12	1.374078
O5	C10	1.351799
O5	C18	1.349531
O6	C19	1.442737
O7	C20	1.443737
O8	C18	1.201261
C9	C14	1.399580
C9	C11	1.449140
C9	C10	1.393040
C10	C13	1.386060
C11	C17	1.488267
C11	C16	1.351745
C12	C13	1.380692
C12	C15	1.391905
C13	H23	1.081800
C14	H24	1.080917
C14	C15	1.378125
C15	H25	1.081656
C16	C18	1.456759
C17	H28	1.085155
C17	H27	1.090912
C17	H26	1.091219
C19	H30	1.088779
C19	H29	1.091927
C19	C21	1.507938
C20	H32	1.091817
C20	H31	1.089491
C20	C22	1.507379
C21	H35	1.089950
C21	H34	1.090525
C21	H33	1.091048
C22	H37	1.089436
C22	H38	1.090119
C22	H36	1.090678

Solvation input


CPCM Dielectric	-0.03222880Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2119.25434329	Eh
Nuclear Repulsion	2310.63491133	Eh
Electronic Energy	-4429.88925462	Eh
One Electron Energy	-7508.31347943	Eh
Two Electron Energy	3078.42422481	Eh
Potential Energy	-4232.51841299	Eh
Kinetic Energy	2113.26406970	Eh
Virial Ratio	2.00283461
Dispersion correction	-0.019129683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.71118	30.33176	-1.37942
y	9.48716	-6.62554	2.86162
z	-12.67224	10.98430	-1.68794
μ [Debye]			9.14371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25434329	Eh
Final Single Point Energy	-2119.27347298
CPCM Dielectric	-0.0322288	Eh
Nuclear Repulsion	2310.63491133	Eh
Dispersion correction	-0.019129683	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License