Coumaphos_CONF50_octanol

Title:	Coumaphos_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385549
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_CONF50_octanol
Cl	5.974895	0.580643	0.142189
S	-2.458006	-0.763555	2.210834
P	-2.953862	-0.127183	0.479008
O	-1.930940	-0.520024	-0.734518
O	2.178288	1.258595	0.804826
O	-4.308563	-0.646308	-0.164597
O	-3.090046	1.448869	0.404228
O	4.004533	2.136797	1.629544
C	2.218787	-0.491586	-0.817498
C	1.522497	0.384817	0.009961
C	3.665921	-0.458959	-0.814762
C	-0.572029	-0.471914	-0.710237
C	0.137991	0.418747	0.073571
C	1.462423	-1.365491	-1.608325
C	0.087732	-1.365537	-1.554751
C	4.266129	0.428209	0.010887
C	4.404871	-1.394890	-1.706330
C	3.524113	1.336621	0.872869
C	-4.835139	-1.972979	0.048794
C	-3.478841	2.172843	-0.790847
C	-4.069409	-3.036670	-0.697954
C	-4.911522	2.630261	-0.694034
H	-0.341229	1.138525	0.723583
H	1.956878	-2.063503	-2.269507
H	-0.484640	-2.051781	-2.164570
H	5.482182	-1.296691	-1.618890
H	4.133264	-1.217907	-2.748339
H	4.140742	-2.428009	-1.475464
H	-5.863628	-1.916557	-0.303267
H	-4.856432	-2.180315	1.120457
H	-3.317631	1.566617	-1.684140
H	-2.800075	3.023050	-0.845266
H	-3.062633	-3.177954	-0.304378
H	-4.597558	-3.984687	-0.588892
H	-4.003148	-2.813440	-1.762920
H	-5.144317	3.246590	-1.563353
H	-5.077588	3.236425	0.196638
H	-5.609646	1.794158	-0.682758

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	1.720569
S2	P3	1.910514
P3	O4	1.635035
P3	O7	1.583691
P3	O6	1.587115
O4	C12	1.359979
O5	C18	1.349801
O5	C10	1.351059
O6	C19	1.443217
O7	C20	1.450346
O8	C18	1.201517
C9	C11	1.447504
C9	C14	1.400430
C9	C10	1.391974
C10	C13	1.386382
C11	C16	1.352410
C11	C17	1.488928
C12	C15	1.395368
C12	C13	1.382664
C13	H23	1.081780
C14	C15	1.375735
C14	H24	1.081142
C15	H25	1.081859
C16	C18	1.455614
C17	H26	1.085305
C17	H27	1.091273
C17	H28	1.091054
C19	H29	1.088540
C19	H30	1.091743
C19	C21	1.508447
C20	C22	1.507043
C20	H31	1.091545
C20	H32	1.089283
C21	H35	1.090126
C21	H34	1.090675
C21	H33	1.090166
C22	H37	1.090096
C22	H38	1.089299
C22	H36	1.090766

Solvation input


CPCM Dielectric	-0.03237561Eh
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	-2119.25460244	Eh
Nuclear Repulsion	2308.73315701	Eh
Electronic Energy	-4427.98775946	Eh
One Electron Energy	-7504.84380902	Eh
Two Electron Energy	3076.85604956	Eh
Potential Energy	-4232.51424490	Eh
Kinetic Energy	2113.25964245	Eh
Virial Ratio	2.00283683
Dispersion correction	-0.018819225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.07350	30.85822	-2.21528
y	-9.27555	7.24264	-2.03291
z	-15.81637	11.97803	-3.83835
μ [Debye]			12.39322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25460244	Eh
Final Single Point Energy	-2119.27342167
CPCM Dielectric	-0.03237561	Eh
Nuclear Repulsion	2308.73315701	Eh
Dispersion correction	-0.018819225	Eh

Report data

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