Coumaphos_CONF9_octanol

Title:	Coumaphos_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385530
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_CONF9_octanol
Cl	6.062845	0.810358	0.066047
S	-2.515409	0.395543	1.732840
P	-2.831555	-0.195254	-0.062069
O	-1.681153	-1.159297	-0.688357
O	2.243370	1.468891	-0.466310
O	-4.109384	-1.093986	-0.341896
O	-2.940266	0.907454	-1.199747
O	3.983238	2.795683	-0.408409
C	2.426108	-0.892421	-0.154590
C	1.665062	0.249662	-0.390329
C	3.859020	-0.759778	0.002205
C	-0.338855	-1.019027	-0.492556
C	0.291124	0.209003	-0.566261
C	1.749991	-2.116628	-0.090730
C	0.384392	-2.185094	-0.249024
C	4.380964	0.484113	-0.087703
C	4.672149	-1.982859	0.247261
C	3.571068	1.670315	-0.327280
C	-4.542351	-2.115265	0.585241
C	-3.581092	2.181863	-0.986527
C	-5.762392	-1.655342	1.341591
C	-5.083441	2.066732	-0.906036
H	-0.246198	1.125303	-0.772804
H	2.299818	-3.029366	0.091807
H	-0.128952	-3.135627	-0.191734
H	4.344776	-2.478466	1.162604
H	5.731720	-1.768087	0.342756
H	4.545022	-2.695060	-0.569391
H	-3.735387	-2.378659	1.272029
H	-4.758931	-2.993930	-0.021182
H	-3.281724	2.785944	-1.841302
H	-3.170052	2.645491	-0.087354
H	-6.576148	-1.392093	0.665483
H	-6.111266	-2.463743	1.985216
H	-5.539590	-0.796267	1.974314
H	-5.411895	1.541066	-0.008719
H	-5.494304	1.559494	-1.779053
H	-5.510700	3.069617	-0.870456

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	1.720116
S2	P3	1.915904
P3	O7	1.588110
P3	O6	1.587095
P3	O4	1.626358
O4	C12	1.363737
O5	C10	1.351567
O5	C18	1.350068
O6	C19	1.445702
O7	C20	1.442303
O8	C18	1.201216
C9	C11	1.447555
C9	C14	1.399963
C9	C10	1.392522
C10	C13	1.385753
C11	C16	1.351952
C11	C17	1.489013
C12	C15	1.393595
C12	C13	1.382159
C13	H23	1.082119
C14	H24	1.081074
C14	C15	1.376447
C15	H25	1.081812
C16	C18	1.456161
C17	H27	1.085328
C17	H26	1.091170
C17	H28	1.091014
C19	H30	1.089361
C19	H29	1.091900
C19	C21	1.507347
C20	C22	1.508902
C20	H31	1.088658
C20	H32	1.091978
C21	H33	1.090239
C21	H35	1.089949
C21	H34	1.090632
C22	H38	1.090685
C22	H36	1.090589
C22	H37	1.090072

Solvation input


CPCM Dielectric	-0.03045116Eh
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	-2119.25539975	Eh
Nuclear Repulsion	2300.39699923	Eh
Electronic Energy	-4419.65239898	Eh
One Electron Energy	-7488.39497236	Eh
Two Electron Energy	3068.74257338	Eh
Potential Energy	-4232.52889781	Eh
Kinetic Energy	2113.27349806	Eh
Virial Ratio	2.00283063
Dispersion correction	-0.018556956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.19355	35.16902	-2.02453
y	-10.68261	7.59475	-3.08787
z	1.74915	-1.92846	-0.17931
μ [Debye]			9.39634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25539975	Eh
Final Single Point Energy	-2119.27395671
CPCM Dielectric	-0.03045116	Eh
Nuclear Repulsion	2300.39699923	Eh
Dispersion correction	-0.018556956	Eh

Report data

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