Coumaphos_CONF160_octanol

Title:	Coumaphos_CONF160_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385568
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_CONF160_octanol
Cl	6.040950	0.169750	0.302521
S	-2.396413	1.994349	0.568990
P	-3.016569	0.258563	0.060483
O	-1.872557	-0.719211	-0.575435
O	2.507885	0.821151	-1.244269
O	-3.652205	-0.550196	1.266024
O	-4.126647	0.123348	-1.067738
O	4.499500	1.595557	-1.716505
C	2.130680	-0.751974	0.515080
C	1.663997	0.045630	-0.527858
C	3.546985	-0.743622	0.822071
C	-0.561906	-0.699217	-0.186170
C	0.327494	0.089197	-0.887843
C	1.193689	-1.528101	1.207092
C	-0.142371	-1.504720	0.868461
C	4.340966	0.050195	0.069212
C	4.046559	-1.604592	1.929095
C	3.836588	0.877877	-1.017575
C	-4.264136	-1.854207	1.114548
C	-3.980552	0.736213	-2.368901
C	-4.246136	-2.540516	2.454804
C	-4.728520	2.042784	-2.440273
H	-0.001104	0.714942	-1.707639
H	1.513665	-2.162247	2.022070
H	-0.854462	-2.117443	1.405516
H	5.116991	-1.510991	2.083403
H	3.826698	-2.653273	1.721741
H	3.547445	-1.348812	2.864995
H	-3.724052	-2.446371	0.373328
H	-5.286277	-1.715262	0.759993
H	-4.384612	0.011902	-3.075305
H	-2.925005	0.876031	-2.614012
H	-3.228131	-2.708263	2.807808
H	-4.787932	-1.968554	3.208428
H	-4.731690	-3.512432	2.361189
H	-5.785765	1.913246	-2.207267
H	-4.656090	2.437207	-3.454674
H	-4.308127	2.784583	-1.761611

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	1.720079
S2	P3	1.912100
P3	O7	1.588534
P3	O6	1.584757
P3	O4	1.633768
O4	C12	1.367382
O5	C18	1.349096
O5	C10	1.351601
O6	C19	1.448395
O7	C20	1.445674
O8	C18	1.201258
C9	C11	1.449218
C9	C14	1.399716
C9	C10	1.393444
C10	C13	1.384820
C11	C17	1.488740
C11	C16	1.351794
C12	C13	1.380208
C12	C15	1.391794
C13	H23	1.082404
C14	C15	1.378504
C14	H24	1.081071
C15	H25	1.082096
C16	C18	1.456214
C17	H27	1.091360
C17	H26	1.085540
C17	H28	1.091076
C19	H29	1.091676
C19	H30	1.090774
C19	C21	1.505865
C20	H31	1.089448
C20	H32	1.092615
C20	C22	1.507209
C21	H33	1.090452
C21	H34	1.090244
C21	H35	1.090480
C22	H36	1.090339
C22	H37	1.090791
C22	H38	1.089761

Solvation input


CPCM Dielectric	-0.03408755Eh
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	-2119.25529161	Eh
Nuclear Repulsion	2296.19271052	Eh
Electronic Energy	-4415.44800213	Eh
One Electron Energy	-7479.66708733	Eh
Two Electron Energy	3064.21908520	Eh
Potential Energy	-4232.51063196	Eh
Kinetic Energy	2113.25534034	Eh
Virial Ratio	2.00283920
Dispersion correction	-0.018611587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.46199	32.10832	-2.35368
y	-12.93622	9.36919	-3.56703
z	3.93418	-3.08793	0.84625
μ [Debye]			11.07350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25529161	Eh
Final Single Point Energy	-2119.2739032
CPCM Dielectric	-0.03408755	Eh
Nuclear Repulsion	2296.19271052	Eh
Dispersion correction	-0.018611587	Eh

Report data

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