Coumaphos_CONF62_octanol

Title:	Coumaphos_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385543
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_CONF62_octanol
Cl	5.883998	-0.518890	0.751092
S	-3.165897	1.019855	1.479056
P	-3.041233	0.137271	-0.219963
O	-1.813206	0.630246	-1.172227
O	2.394350	-1.420731	-0.771276
O	-2.880158	-1.440716	-0.225329
O	-4.238549	0.314766	-1.243454
O	4.292963	-2.504939	-0.671911
C	2.125597	0.773326	0.134629
C	1.616360	-0.343379	-0.523789
C	3.507875	0.761483	0.568022
C	-0.519811	0.671044	-0.721813
C	0.300669	-0.415505	-0.953066
C	1.262356	1.855978	0.340493
C	-0.048955	1.813241	-0.079833
C	4.233777	-0.346169	0.297879
C	4.045438	1.950859	1.284329
C	3.690305	-1.500938	-0.403616
C	-2.887908	-2.265911	0.959646
C	-4.759809	1.622508	-1.574121
C	-1.501050	-2.437561	1.523721
C	-6.099409	1.835405	-0.918256
H	-0.062884	-1.296685	-1.465960
H	1.621638	2.745395	0.838796
H	-0.704640	2.658074	0.078371
H	3.952792	2.843393	0.663742
H	5.089890	1.839749	1.558057
H	3.475510	2.131826	2.197276
H	-3.301048	-3.219743	0.634787
H	-3.565686	-1.842376	1.702274
H	-4.841490	1.642354	-2.660559
H	-4.056740	2.406965	-1.283896
H	-1.083793	-1.490566	1.867170
H	-1.549817	-3.110612	2.381008
H	-0.820264	-2.877435	0.794628
H	-6.010836	1.874532	0.167522
H	-6.803865	1.046583	-1.184021
H	-6.517047	2.784274	-1.256792

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	1.720019
S2	P3	1.918635
P3	O7	1.585120
P3	O6	1.586196
P3	O4	1.630301
O4	C12	1.370185
O5	C10	1.351742
O5	C18	1.349484
O6	C19	1.444013
O7	C20	1.446113
O8	C18	1.201331
C9	C11	1.448676
C9	C14	1.399893
C9	C10	1.392791
C10	C13	1.385830
C11	C17	1.488854
C11	C16	1.351593
C12	C13	1.381034
C12	C15	1.392285
C13	H23	1.082455
C14	H24	1.080950
C14	C15	1.377693
C15	H25	1.081062
C16	C18	1.456348
C17	H27	1.085427
C17	H28	1.091347
C17	H26	1.091022
C19	C21	1.506990
C19	H30	1.090991
C19	H29	1.089042
C20	H32	1.092662
C20	H31	1.089685
C20	C22	1.506656
C21	H33	1.090349
C21	H34	1.091016
C21	H35	1.090200
C22	H37	1.090472
C22	H36	1.090087
C22	H38	1.090587

Solvation input


CPCM Dielectric	-0.02925210Eh
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	-2119.25414737	Eh
Nuclear Repulsion	2323.40469548	Eh
Electronic Energy	-4442.65884285	Eh
One Electron Energy	-7534.06684398	Eh
Two Electron Energy	3091.40800113	Eh
Potential Energy	-4232.52250541	Eh
Kinetic Energy	2113.26835804	Eh
Virial Ratio	2.00283248
Dispersion correction	-0.019367539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.14124	27.50263	-1.63861
y	7.97906	-5.69181	2.28725
z	3.58831	-3.17098	0.41732
μ [Debye]			7.22994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25414737	Eh
Final Single Point Energy	-2119.27351491
CPCM Dielectric	-0.0292521	Eh
Nuclear Repulsion	2323.40469548	Eh
Dispersion correction	-0.019367539	Eh

Report data

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