Coumaphos_CONF46_octanol

Title:	Coumaphos_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385551
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_CONF46_octanol
Cl	6.237203	-0.326299	0.354705
S	-3.224474	2.124825	0.989426
P	-3.059778	0.495154	0.002699
O	-1.661486	0.224329	-0.777937
O	2.882991	-0.195556	-1.657496
O	-3.168317	-0.870084	0.817571
O	-4.072208	0.424967	-1.209834
O	4.973230	-0.408424	-2.270807
C	2.239301	0.006136	0.633696
C	1.918297	-0.056702	-0.720908
C	3.628552	-0.075338	1.031572
C	-0.405923	0.159253	-0.253971
C	0.614978	0.020220	-1.178273
C	1.181605	0.147618	1.536033
C	-0.128012	0.222822	1.112121
C	4.547632	-0.215202	0.049796
C	3.965159	0.001075	2.479908
C	4.197649	-0.282871	-1.361887
C	-4.043185	-1.025712	1.952997
C	-4.140547	-0.671343	-2.152716
C	-5.499470	-1.068815	1.562253
C	-5.565432	-0.800925	-2.621778
H	0.401417	-0.029481	-2.238483
H	1.381236	0.199684	2.597187
H	-0.907369	0.337554	1.851311
H	5.032482	-0.061370	2.666964
H	3.479852	-0.809455	3.025961
H	3.602738	0.938503	2.904737
H	-3.850437	-0.222715	2.667275
H	-3.734840	-1.963860	2.411295
H	-3.801305	-1.599853	-1.690123
H	-3.472141	-0.441215	-2.983425
H	-5.697089	-1.851522	0.829514
H	-6.093708	-1.288381	2.450133
H	-5.849953	-0.115740	1.164713
H	-5.624395	-1.594172	-3.367519
H	-5.920343	0.119310	-3.086500
H	-6.235933	-1.060316	-1.802213

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	1.720454
S2	P3	1.912219
P3	O4	1.624180
P3	O7	1.581195
P3	O6	1.593635
O4	C12	1.362062
O5	C18	1.350309
O5	C10	1.351707
O6	C19	1.441807
O7	C20	1.447616
O8	C18	1.201426
C9	C14	1.397480
C9	C11	1.447398
C9	C10	1.393537
C10	C13	1.383380
C11	C16	1.352092
C11	C17	1.488899
C12	C13	1.384162
C12	C15	1.395522
C13	H23	1.082647
C14	H24	1.081023
C14	C15	1.378569
C15	H25	1.080260
C16	C18	1.455993
C17	H28	1.091146
C17	H26	1.085388
C17	H27	1.091172
C19	H30	1.088685
C19	C21	1.508411
C19	H29	1.091856
C20	C22	1.505692
C20	H32	1.090781
C20	H31	1.091425
C21	H33	1.090225
C21	H34	1.090715
C21	H35	1.090517
C22	H37	1.090303
C22	H38	1.090203
C22	H36	1.090343

Solvation input


CPCM Dielectric	-0.03212814Eh
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	-2119.25528632	Eh
Nuclear Repulsion	2277.76262382	Eh
Electronic Energy	-4397.01791014	Eh
One Electron Energy	-7442.46782530	Eh
Two Electron Energy	3045.44991516	Eh
Potential Energy	-4232.51946434	Eh
Kinetic Energy	2113.26417802	Eh
Virial Ratio	2.00283500
Dispersion correction	-0.018607760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.50228	37.76776	-2.73452
y	-9.13031	7.35423	-1.77609
z	6.53327	-4.38618	2.14709
μ [Debye]			9.92346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25528632	Eh
Final Single Point Energy	-2119.27389408
CPCM Dielectric	-0.03212814	Eh
Nuclear Repulsion	2277.76262382	Eh
Dispersion correction	-0.018607760	Eh

Report data

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