Coumaphos_CONF151_water

Title:	Coumaphos_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385506
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_CONF151_water
Cl	5.865173	-0.518992	-0.292980
S	-2.743074	-1.426116	1.718648
P	-3.041407	-0.039528	0.430990
O	-1.944433	1.164309	0.404879
O	2.380734	-0.352927	1.475577
O	-3.101070	-0.466670	-1.100078
O	-4.354927	0.797143	0.711988
O	4.327332	-1.121810	2.111722
C	2.015283	0.573210	-0.698843
C	1.550784	0.206181	0.561165
C	3.412718	0.366325	-1.017630
C	-0.639313	0.941800	0.040123
C	0.234974	0.386698	0.952480
C	1.094114	1.134404	-1.591568
C	-0.225256	1.311670	-1.235790
C	4.189213	-0.203442	-0.067904
C	3.912541	0.790594	-2.353051
C	3.684640	-0.601353	1.235770
C	-2.900339	-1.812097	-1.586934
C	-4.806570	1.898184	-0.119200
C	-1.448328	-2.079259	-1.885724
C	-6.253305	2.157074	0.204343
H	-0.086732	0.107226	1.946432
H	1.412462	1.430948	-2.580755
H	-0.929106	1.744496	-1.933355
H	3.368567	0.271515	-3.143451
H	4.971068	0.595691	-2.487152
H	3.742341	1.858595	-2.495150
H	-3.505995	-1.879866	-2.488832
H	-3.292236	-2.525853	-0.861952
H	-4.687879	1.643348	-1.173238
H	-4.192540	2.772806	0.096757
H	-1.352598	-3.086751	-2.292166
H	-1.054316	-1.382495	-2.625320
H	-0.832907	-2.021688	-0.987278
H	-6.875824	1.292217	-0.022829
H	-6.605956	2.991355	-0.402096
H	-6.390199	2.424805	1.251596

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	1.720196
S2	P3	1.915644
P3	O7	1.582502
P3	O6	1.590654
P3	O4	1.628882
O4	C12	1.373279
O5	C10	1.355569
O5	C18	1.348849
O6	C19	1.444817
O7	C20	1.451601
O8	C18	1.204666
C9	C14	1.400160
C9	C10	1.392153
C9	C11	1.448189
C10	C13	1.384583
C11	C16	1.352612
C11	C17	1.487675
C12	C13	1.380185
C12	C15	1.391474
C13	H23	1.081453
C14	C15	1.377947
C14	H24	1.080636
C15	H25	1.081360
C16	C18	1.453442
C17	H27	1.084643
C17	H28	1.090773
C17	H26	1.090909
C19	H30	1.090243
C19	H29	1.088500
C19	C21	1.506316
C20	H31	1.090883
C20	H32	1.090245
C20	C22	1.504907
C21	H35	1.090533
C21	H33	1.090596
C21	H34	1.089829
C22	H36	1.089548
C22	H38	1.089568
C22	H37	1.090026

Solvation input


CPCM Dielectric	-0.04010183Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2119.24481189	Eh
Nuclear Repulsion	2326.40265519	Eh
Electronic Energy	-4445.64746708	Eh
One Electron Energy	-7539.90128523	Eh
Two Electron Energy	3094.25381815	Eh
Potential Energy	-4232.51024181	Eh
Kinetic Energy	2113.26542992	Eh
Virial Ratio	2.00282945
Dispersion correction	-0.019623863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.87419	27.89475	-1.97944
y	6.54806	-4.42822	2.11983
z	-19.09832	14.39203	-4.70629
μ [Debye]			14.05157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24481189	Eh
Final Single Point Energy	-2119.26443576
CPCM Dielectric	-0.04010183	Eh
Nuclear Repulsion	2326.40265519	Eh
Dispersion correction	-0.019623863	Eh

Report data

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