Coumaphos_CONF27_octanol

Title:	Coumaphos_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385562
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_CONF27_octanol
Cl	6.198704	0.677545	0.210772
S	-3.067986	0.144656	1.857410
P	-3.040936	-0.334812	0.000822
O	-1.612364	-0.845314	-0.579413
O	2.992763	-1.474714	-0.426651
O	-3.961702	-1.540243	-0.458541
O	-3.369081	0.785714	-1.075492
O	5.127148	-1.960140	-0.421679
C	2.184787	0.736204	-0.019646
C	1.962109	-0.609347	-0.304490
C	3.544010	1.199392	0.161176
C	-0.392078	-0.278050	-0.370235
C	0.691557	-1.131368	-0.469938
C	1.064068	1.567034	0.072774
C	-0.212583	1.079704	-0.104767
C	4.533326	0.287760	0.026198
C	3.775418	2.633074	0.490461
C	4.286355	-1.112881	-0.286231
C	-4.428903	-2.581656	0.425315
C	-4.597989	1.544283	-1.026652
C	-5.826625	-2.288644	0.906709
C	-4.363715	2.914275	-0.443755
H	0.553007	-2.184325	-0.680828
H	1.187894	2.620371	0.282023
H	-1.047955	1.762789	-0.045784
H	3.266867	2.892737	1.420617
H	3.366609	3.275380	-0.291074
H	4.827635	2.873383	0.605722
H	-3.741267	-2.706203	1.263537
H	-4.400178	-3.495550	-0.166503
H	-5.364433	1.004373	-0.464862
H	-4.938928	1.608587	-2.059348
H	-6.177443	-3.123309	1.514999
H	-5.859551	-1.389995	1.522899
H	-6.519875	-2.168898	0.073701
H	-3.593431	3.455281	-0.994108
H	-4.073261	2.861144	0.605156
H	-5.287089	3.491042	-0.509065

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	1.720315
S2	P3	1.917691
P3	O7	1.587989
P3	O6	1.584894
P3	O4	1.624224
O4	C12	1.361852
O5	C10	1.351307
O5	C18	1.350563
O6	C19	1.443613
O7	C20	1.445001
O8	C18	1.201302
C9	C14	1.398153
C9	C11	1.447317
C9	C10	1.393280
C10	C13	1.383539
C11	C17	1.489101
C11	C16	1.352050
C12	C13	1.382880
C12	C15	1.395058
C13	H23	1.082769
C14	H24	1.081035
C14	C15	1.377987
C15	H25	1.080708
C16	C18	1.456160
C17	H28	1.085447
C17	H26	1.091439
C17	H27	1.091091
C19	C21	1.507058
C19	H29	1.091316
C19	H30	1.089163
C20	H32	1.089420
C20	C22	1.507160
C20	H31	1.092953
C21	H34	1.090112
C21	H33	1.090759
C21	H35	1.090338
C22	H38	1.090663
C22	H37	1.089679
C22	H36	1.090373

Solvation input


CPCM Dielectric	-0.02982062Eh
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	-2119.25382527	Eh
Nuclear Repulsion	2278.63700639	Eh
Electronic Energy	-4397.89083166	Eh
One Electron Energy	-7444.60676692	Eh
Two Electron Energy	3046.71593526	Eh
Potential Energy	-4232.52510465	Eh
Kinetic Energy	2113.27127938	Eh
Virial Ratio	2.00283094
Dispersion correction	-0.018257652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.08250	37.64963	-3.43287
y	9.55728	-7.42695	2.13033
z	1.19896	-1.41483	-0.21587
μ [Debye]			10.28393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25382527	Eh
Final Single Point Energy	-2119.27208292
CPCM Dielectric	-0.02982062	Eh
Nuclear Repulsion	2278.63700639	Eh
Dispersion correction	-0.018257652	Eh

Report data

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