Coumaphos_CONF44_octanol

Title:	Coumaphos_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385553
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_CONF44_octanol
Cl	6.069796	0.063412	0.184485
S	-3.098151	2.254713	0.433385
P	-3.239817	0.360996	0.197930
O	-1.898694	-0.394216	-0.349850
O	2.608111	-0.770064	-1.440146
O	-3.627789	-0.415140	1.523372
O	-4.285740	-0.162937	-0.876287
O	4.671588	-1.067951	-2.108169
C	2.081050	0.181410	0.686326
C	1.690279	-0.373942	-0.530464
C	3.492432	0.354107	0.958518
C	-0.611630	-0.174460	0.037123
C	0.360962	-0.545587	-0.874224
C	1.069475	0.538122	1.582873
C	-0.262816	0.357933	1.278563
C	4.362839	-0.067203	0.013881
C	3.904839	0.981366	2.244515
C	3.940280	-0.667441	-1.243453
C	-3.414323	-1.822207	1.786516
C	-4.643972	0.595762	-2.051283
C	-4.251355	-2.738852	0.929003
C	-3.551322	0.614348	-3.090761
H	0.090873	-0.966474	-1.834721
H	1.324263	0.960300	2.544997
H	-1.010711	0.631248	2.009749
H	3.472467	1.979260	2.335083
H	4.982258	1.073511	2.340461
H	3.541311	0.394279	3.089506
H	-3.679787	-1.935683	2.835883
H	-2.351741	-2.053044	1.690860
H	-4.920364	1.608865	-1.752987
H	-5.536914	0.103697	-2.432553
H	-3.936391	-2.744131	-0.113949
H	-4.139069	-3.755910	1.307166
H	-5.309759	-2.482663	0.977853
H	-3.244096	-0.392898	-3.372294
H	-2.673533	1.169618	-2.757831
H	-3.929436	1.110567	-3.985418

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	1.720427
S2	P3	1.913550
P3	O7	1.588207
P3	O4	1.633713
P3	O6	1.584205
O4	C12	1.361828
O5	C18	1.350516
O5	C10	1.351610
O6	C19	1.447291
O7	C20	1.443804
O8	C18	1.201230
C9	C11	1.447726
C9	C14	1.397971
C9	C10	1.393447
C10	C13	1.383733
C11	C17	1.489067
C11	C16	1.351832
C12	C13	1.383555
C12	C15	1.395094
C13	H23	1.082889
C14	C15	1.378431
C14	H24	1.081126
C15	H25	1.081055
C16	C18	1.455929
C17	H26	1.091302
C17	H28	1.091253
C17	H27	1.085600
C19	H30	1.091566
C19	H29	1.088356
C19	C21	1.508704
C20	H31	1.091673
C20	C22	1.508225
C20	H32	1.088504
C21	H34	1.090881
C21	H33	1.089486
C21	H35	1.090063
C22	H36	1.090043
C22	H37	1.090725
C22	H38	1.090695

Solvation input


CPCM Dielectric	-0.03132940Eh
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	-2119.25275367	Eh
Nuclear Repulsion	2306.91667671	Eh
Electronic Energy	-4426.16943038	Eh
One Electron Energy	-7500.78441566	Eh
Two Electron Energy	3074.61498528	Eh
Potential Energy	-4232.50479916	Eh
Kinetic Energy	2113.25204548	Eh
Virial Ratio	2.00283956
Dispersion correction	-0.019132906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.74334	28.62936	-2.11398
y	-5.56342	4.85854	-0.70488
z	2.28212	-0.51754	1.76459
μ [Debye]			7.22495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25275367	Eh
Final Single Point Energy	-2119.27188658
CPCM Dielectric	-0.0313294	Eh
Nuclear Repulsion	2306.91667671	Eh
Dispersion correction	-0.019132906	Eh

Report data

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