Coumaphos_CONF63_octanol

Title:	Coumaphos_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385542
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_CONF63_octanol
Cl	5.858126	-0.426741	0.769385
S	-3.103824	0.943034	1.515119
P	-3.084229	0.070625	-0.192891
O	-1.861644	0.510983	-1.180499
O	2.392305	-1.434464	-0.742259
O	-3.010845	-1.514131	-0.207773
O	-4.302609	0.301462	-1.179500
O	4.313638	-2.474653	-0.617446
C	2.073845	0.770350	0.119684
C	1.590577	-0.369181	-0.518773
C	3.454852	0.797225	0.556224
C	-0.567568	0.593543	-0.737611
C	0.277312	-0.477886	-0.949095
C	1.187265	1.838216	0.302237
C	-0.121586	1.759028	-0.119581
C	4.204955	-0.299974	0.310970
C	3.965597	2.013670	1.245880
C	3.687815	-1.480226	-0.367237
C	-2.930102	-2.340720	0.972441
C	-4.689247	1.619472	-1.630410
C	-1.502286	-2.563063	1.400551
C	-5.865433	2.139638	-0.845378
H	-0.067659	-1.377253	-1.442950
H	1.525494	2.744448	0.784747
H	-0.795120	2.592334	0.022701
H	3.388798	2.206618	2.151903
H	3.857432	2.888034	0.602337
H	5.011026	1.930338	1.525458
H	-3.405591	-3.279017	0.689990
H	-3.517672	-1.895503	1.776820
H	-4.941868	1.499919	-2.683130
H	-3.846168	2.311413	-1.574485
H	-1.491306	-3.242386	2.254258
H	-0.908402	-3.017305	0.607246
H	-1.023183	-1.633531	1.709818
H	-5.611258	2.301401	0.201321
H	-6.715359	1.459843	-0.899693
H	-6.175467	3.096189	-1.267655

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	1.720229
S2	P3	1.918014
P3	O7	1.584655
P3	O6	1.586524
P3	O4	1.632176
O4	C12	1.370255
O5	C10	1.351866
O5	C18	1.349475
O6	C19	1.443147
O7	C20	1.445669
O8	C18	1.201309
C9	C11	1.448610
C9	C14	1.399888
C9	C10	1.392733
C10	C13	1.386239
C11	C17	1.488699
C11	C16	1.351536
C12	C13	1.380763
C12	C15	1.392557
C13	H23	1.082478
C14	H24	1.080958
C14	C15	1.377422
C15	H25	1.080875
C16	C18	1.456157
C17	H28	1.085371
C17	H26	1.091240
C17	H27	1.091036
C19	H30	1.091092
C19	C21	1.507108
C19	H29	1.089160
C20	H32	1.092104
C20	H31	1.089188
C20	C22	1.506739
C21	H33	1.091062
C21	H35	1.090512
C21	H34	1.090122
C22	H36	1.089197
C22	H37	1.089700
C22	H38	1.090609

Solvation input


CPCM Dielectric	-0.02949095Eh
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	-2119.25331427	Eh
Nuclear Repulsion	2326.33043374	Eh
Electronic Energy	-4445.58374801	Eh
One Electron Energy	-7539.88589174	Eh
Two Electron Energy	3094.30214372	Eh
Potential Energy	-4232.52554770	Eh
Kinetic Energy	2113.27223343	Eh
Virial Ratio	2.00283025
Dispersion correction	-0.019465902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.43548	26.80053	-1.63495
y	8.46105	-6.13425	2.32680
z	2.92349	-2.64271	0.28078
μ [Debye]			7.26346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25331427	Eh
Final Single Point Energy	-2119.27278017
CPCM Dielectric	-0.02949095	Eh
Nuclear Repulsion	2326.33043374	Eh
Dispersion correction	-0.019465902	Eh

Report data

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