Coumaphos_CONF155_octanol

Title:	Coumaphos_CONF155_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385571
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_CONF155_octanol
Cl	5.859838	0.136102	-0.789994
S	-4.764940	-0.192982	1.111199
P	-3.083597	-0.185905	0.196491
O	-1.906246	0.252979	1.235643
O	2.382312	-1.383081	0.164819
O	-2.574372	-1.539398	-0.464996
O	-2.884441	0.759986	-1.063953
O	4.320080	-2.289328	-0.297711
C	2.038875	0.981060	0.141142
C	1.566766	-0.316662	0.322971
C	3.429180	1.177908	-0.216955
C	-0.610331	0.474500	0.840089
C	0.254282	-0.589342	0.674898
C	1.132230	2.031096	0.327710
C	-0.180017	1.787444	0.668778
C	4.193443	0.073212	-0.367588
C	3.934260	2.567461	-0.392662
C	3.683232	-1.277906	-0.178710
C	-2.672801	-2.809868	0.217391
C	-3.786630	1.835031	-1.401961
C	-3.814142	-3.618540	-0.343609
C	-3.557218	3.068460	-0.565710
H	-0.063103	-1.611544	0.834847
H	1.455755	3.055020	0.202776
H	-0.868124	2.608061	0.818591
H	3.789234	3.141384	0.524012
H	3.379876	3.076464	-1.182983
H	4.988996	2.602963	-0.646967
H	-2.784465	-2.664110	1.294478
H	-1.717926	-3.308829	0.051119
H	-4.816533	1.484601	-1.313361
H	-3.591489	2.035820	-2.454175
H	-4.775793	-3.143334	-0.148682
H	-3.706690	-3.764984	-1.419162
H	-3.822789	-4.602126	0.127546
H	-2.535853	3.436974	-0.662261
H	-3.771376	2.894115	0.489298
H	-4.228581	3.856218	-0.911574

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	1.720248
S2	P3	1.914068
P3	O4	1.630525
P3	O7	1.588424
P3	O6	1.590226
O4	C12	1.372928
O5	C10	1.351805
O5	C18	1.349617
O6	C19	1.445488
O7	C20	1.443578
O8	C18	1.201129
C9	C11	1.449114
C9	C14	1.399782
C9	C10	1.392850
C10	C13	1.385937
C11	C17	1.488904
C11	C16	1.351718
C12	C13	1.380798
C12	C15	1.392243
C13	H23	1.082226
C14	H24	1.081063
C14	C15	1.377565
C15	H25	1.081364
C16	C18	1.456540
C17	H28	1.085541
C17	H27	1.091345
C17	H26	1.091197
C19	H30	1.090135
C19	H29	1.092626
C19	C21	1.507093
C20	H32	1.088830
C20	H31	1.091490
C20	C22	1.507744
C21	H34	1.090782
C21	H33	1.090225
C21	H35	1.090643
C22	H38	1.091290
C22	H36	1.090097
C22	H37	1.090551

Solvation input


CPCM Dielectric	-0.03270324Eh
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	-2119.25316301	Eh
Nuclear Repulsion	2317.82272597	Eh
Electronic Energy	-4437.07588897	Eh
One Electron Energy	-7522.56921077	Eh
Two Electron Energy	3085.49332179	Eh
Potential Energy	-4232.50845668	Eh
Kinetic Energy	2113.25529368	Eh
Virial Ratio	2.00283821
Dispersion correction	-0.019260970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.37756	25.51457	-0.86299
y	8.47756	-5.79476	2.68280
z	-3.24869	2.75441	-0.49428
μ [Debye]			7.27260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25316301	Eh
Final Single Point Energy	-2119.27242398
CPCM Dielectric	-0.03270324	Eh
Nuclear Repulsion	2317.82272597	Eh
Dispersion correction	-0.019260970	Eh

Report data

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