Coumaphos_CONF143_octanol

Title:	Coumaphos_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385574
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_CONF143_octanol
Cl	5.966841	-0.377043	0.668042
S	-2.973434	1.433273	1.618775
P	-3.018016	0.218013	0.140261
O	-1.834440	0.433124	-0.964780
O	2.349164	-1.564422	-0.228104
O	-2.918480	-1.296647	0.586985
O	-4.269259	0.231749	-0.833533
O	4.240660	-2.635507	0.023492
C	2.178154	0.806846	0.021689
C	1.607904	-0.434673	-0.250003
C	3.591804	0.874197	0.329935
C	-0.520172	0.551902	-0.603904
C	0.265169	-0.582202	-0.555573
C	1.344289	1.930337	-0.030626
C	0.006389	1.812665	-0.337194
C	4.282893	-0.287696	0.330724
C	4.199511	2.201697	0.621917
C	3.671695	-1.577505	0.040187
C	-3.060021	-2.419470	-0.315362
C	-4.813222	1.458443	-1.370807
C	-2.401105	-3.615345	0.320696
C	-6.104715	1.808990	-0.678003
H	-0.142894	-1.561496	-0.772409
H	1.748760	2.912156	0.172197
H	-0.628203	2.686909	-0.382794
H	3.703984	2.666298	1.475940
H	4.072278	2.872625	-0.229164
H	5.260236	2.138481	0.843581
H	-2.602777	-2.194015	-1.280794
H	-4.123926	-2.599016	-0.476410
H	-4.970555	1.272384	-2.432821
H	-4.090410	2.272762	-1.282973
H	-2.848202	-3.851744	1.286656
H	-2.532679	-4.481828	-0.327716
H	-1.330841	-3.460689	0.460500
H	-6.539102	2.688377	-1.154849
H	-5.943258	2.041596	0.374598
H	-6.829474	0.997469	-0.750524

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	1.719723
S2	P3	1.914379
P3	O7	1.585583
P3	O6	1.582297
P3	O4	1.633475
O4	C12	1.368079
O5	C18	1.349533
O5	C10	1.351399
O6	C19	1.447410
O7	C20	1.445454
O8	C18	1.201403
C9	C11	1.448433
C9	C14	1.400107
C9	C10	1.392972
C10	C13	1.384946
C11	C17	1.488898
C11	C16	1.351888
C12	C13	1.380322
C12	C15	1.392093
C13	H23	1.082843
C14	H24	1.081065
C14	C15	1.377609
C15	H25	1.081244
C16	C18	1.456565
C17	H28	1.085481
C17	H26	1.091218
C17	H27	1.091179
C19	H29	1.091770
C19	H30	1.090902
C19	C21	1.506273
C20	H32	1.092377
C20	H31	1.089608
C20	C22	1.506922
C21	H35	1.090380
C21	H33	1.090348
C21	H34	1.090203
C22	H37	1.090020
C22	H38	1.090459
C22	H36	1.090594

Solvation input


CPCM Dielectric	-0.03298324Eh
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	-2119.25547826	Eh
Nuclear Repulsion	2303.99604236	Eh
Electronic Energy	-4423.25152063	Eh
One Electron Energy	-7495.17035273	Eh
Two Electron Energy	3071.91883211	Eh
Potential Energy	-4232.52577789	Eh
Kinetic Energy	2113.27029963	Eh
Virial Ratio	2.00283219
Dispersion correction	-0.018751892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.58194	29.76043	-1.82151
y	4.43840	-2.47629	1.96211
z	-6.10339	4.39590	-1.70749
μ [Debye]			8.07129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25547826	Eh
Final Single Point Energy	-2119.27423016
CPCM Dielectric	-0.03298324	Eh
Nuclear Repulsion	2303.99604236	Eh
Dispersion correction	-0.018751892	Eh

Report data

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