Coumaphos_CONF10_octanol

Title:	Coumaphos_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385588
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_CONF10_octanol
Cl	6.094888	0.548805	0.113551
S	-3.248896	0.420886	1.892920
P	-3.190494	-0.186091	0.075211
O	-1.770790	-0.787124	-0.436542
O	2.821147	-1.515973	-0.465459
O	-4.157478	-1.379688	-0.321009
O	-3.447842	0.870602	-1.079946
O	4.942140	-2.047968	-0.551271
C	2.077802	0.700492	0.023844
C	1.814200	-0.632131	-0.285771
C	3.452613	1.128994	0.167555
C	-0.533492	-0.246380	-0.262660
C	0.526855	-1.120714	-0.421307
C	0.980452	1.553192	0.175361
C	-0.312808	1.099847	0.029654
C	4.416057	0.199587	-0.023548
C	3.725795	2.549118	0.519420
C	4.126406	-1.185951	-0.364215
C	-4.556434	-2.411596	0.606880
C	-4.502851	1.854400	-1.021642
C	-3.439343	-3.373760	0.925884
C	-3.956734	3.180134	-1.481336
H	0.355859	-2.163966	-0.653970
H	1.135325	2.597377	0.407929
H	-1.126007	1.801507	0.141395
H	4.785832	2.766561	0.598843
H	3.257195	2.796554	1.473371
H	3.298893	3.215400	-0.231534
H	-5.379959	-2.921348	0.109547
H	-4.946193	-1.946075	1.514189
H	-4.893624	1.929097	-0.004302
H	-5.308905	1.507350	-1.668938
H	-2.636050	-2.901454	1.491764
H	-3.839159	-4.180695	1.541229
H	-3.019694	-3.819387	0.024077
H	-4.761999	3.915227	-1.490566
H	-3.549441	3.119314	-2.490790
H	-3.178422	3.544835	-0.810553

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	1.720239
S2	P3	1.917263
P3	O7	1.586574
P3	O6	1.586418
P3	O4	1.624405
O4	C12	1.361450
O5	C18	1.350136
O5	C10	1.351816
O6	C19	1.443945
O7	C20	1.443711
O8	C18	1.201451
C9	C14	1.397938
C9	C11	1.447195
C9	C10	1.393281
C10	C13	1.383597
C11	C17	1.488351
C11	C16	1.352236
C12	C13	1.383461
C12	C15	1.395162
C13	H23	1.082472
C14	H24	1.080924
C14	C15	1.378141
C15	H25	1.079864
C16	C18	1.455908
C17	H26	1.085020
C17	H27	1.091253
C17	H28	1.090921
C19	C21	1.508448
C19	H30	1.091710
C19	H29	1.088752
C20	H31	1.092366
C20	C22	1.505700
C20	H32	1.090486
C21	H33	1.090217
C21	H34	1.090709
C21	H35	1.089929
C22	H37	1.090222
C22	H36	1.090366
C22	H38	1.090287

Solvation input


CPCM Dielectric	-0.02959921Eh
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	-2119.25476256	Eh
Nuclear Repulsion	2289.52132612	Eh
Electronic Energy	-4408.77608868	Eh
One Electron Energy	-7466.31307493	Eh
Two Electron Energy	3057.53698626	Eh
Potential Energy	-4232.53033408	Eh
Kinetic Energy	2113.27557152	Eh
Virial Ratio	2.00282935
Dispersion correction	-0.018225906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.33345	30.27657	-3.05688
y	8.09197	-5.91775	2.17422
z	-0.51640	0.43031	-0.08610
μ [Debye]			9.53738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25476256	Eh
Final Single Point Energy	-2119.27298846
CPCM Dielectric	-0.02959921	Eh
Nuclear Repulsion	2289.52132612	Eh
Dispersion correction	-0.018225906	Eh

Report data

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