Coumaphos_CONF128_octanol

Title:	Coumaphos_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385580
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_CONF128_octanol
Cl	6.031133	-0.243325	0.513466
S	-2.885669	1.337092	1.687120
P	-2.978143	0.118731	0.213650
O	-1.830103	0.329290	-0.931007
O	2.428802	-1.543211	-0.283923
O	-2.864730	-1.395580	0.658568
O	-4.262604	0.137647	-0.718230
O	4.353806	-2.559301	-0.056810
C	2.195537	0.823899	-0.053774
C	1.654181	-0.435694	-0.299297
C	3.613914	0.934537	0.218208
C	-0.509118	0.487387	-0.608951
C	0.308962	-0.623879	-0.572343
C	1.329434	1.923090	-0.095249
C	-0.011622	1.764845	-0.367263
C	4.337485	-0.207263	0.216518
C	4.190793	2.282387	0.475359
C	3.755993	-1.517227	-0.041375
C	-2.980999	-2.521512	-0.246617
C	-4.783494	1.365210	-1.278585
C	-4.299714	-3.222239	-0.043258
C	-6.022490	1.800157	-0.540011
H	-0.077149	-1.615976	-0.769588
H	1.710036	2.918090	0.088375
H	-0.670538	2.621223	-0.403916
H	3.704554	2.745348	1.335582
H	4.021326	2.936504	-0.381404
H	5.258302	2.253089	0.669465
H	-2.147641	-3.179525	-0.002983
H	-2.858511	-2.204599	-1.283675
H	-5.001012	1.143465	-2.322737
H	-4.024156	2.150161	-1.260915
H	-4.415049	-3.566258	0.984840
H	-5.144011	-2.580015	-0.293352
H	-4.341285	-4.097188	-0.693168
H	-6.794713	1.030882	-0.565471
H	-6.425963	2.694450	-1.016569
H	-5.803913	2.043085	0.499694

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	1.719861
S2	P3	1.914176
P3	O7	1.587009
P3	O6	1.582388
P3	O4	1.634800
O4	C12	1.368837
O5	C18	1.349422
O5	C10	1.351617
O6	C19	1.449345
O7	C20	1.446456
O8	C18	1.201473
C9	C11	1.448450
C9	C14	1.400027
C9	C10	1.392811
C10	C13	1.385490
C11	C17	1.488494
C11	C16	1.351764
C12	C13	1.380401
C12	C15	1.392054
C13	H23	1.082702
C14	H24	1.081018
C14	C15	1.377485
C15	H25	1.081155
C16	C18	1.456244
C17	H28	1.085408
C17	H26	1.091213
C17	H27	1.091160
C19	C21	1.507111
C19	H30	1.091296
C19	H29	1.089415
C20	H32	1.092270
C20	H31	1.089375
C20	C22	1.506579
C21	H33	1.090246
C21	H34	1.089879
C21	H35	1.090709
C22	H38	1.089852
C22	H36	1.090303
C22	H37	1.090714

Solvation input


CPCM Dielectric	-0.03286991Eh
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	-2119.25488973	Eh
Nuclear Repulsion	2298.42950235	Eh
Electronic Energy	-4417.68439208	Eh
One Electron Energy	-7484.07474196	Eh
Two Electron Energy	3066.39034988	Eh
Potential Energy	-4232.51921265	Eh
Kinetic Energy	2113.26432292	Eh
Virial Ratio	2.00283475
Dispersion correction	-0.018753038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.15269	34.16299	-1.98971
y	5.17768	-3.22268	1.95499
z	-6.49874	4.74877	-1.74998
μ [Debye]			8.36995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25488973	Eh
Final Single Point Energy	-2119.27364277
CPCM Dielectric	-0.03286991	Eh
Nuclear Repulsion	2298.42950235	Eh
Dispersion correction	-0.018753038	Eh

Report data

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