Coumaphos_CONF45_gas

Title:	Coumaphos_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385601
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_CONF45_gas
Cl	5.976243	0.237740	-0.525195
S	-4.719747	-0.713530	1.279543
P	-3.367990	-0.093722	0.091414
O	-1.897917	-0.248314	0.778260
O	2.678518	-0.682859	1.382536
O	-3.219220	-0.787281	-1.333688
O	-3.429898	1.421766	-0.395456
O	4.805369	-0.952792	1.861969
C	1.961745	0.371322	-0.637634
C	1.687972	-0.249454	0.580454
C	3.342765	0.548621	-1.037142
C	-0.666587	-0.020596	0.245747
C	0.393531	-0.451002	1.025695
C	0.868949	0.789336	-1.399799
C	-0.432002	0.606409	-0.979552
C	4.298547	0.100701	-0.196483
C	3.634267	1.210945	-2.342564
C	3.998504	-0.547982	1.084850
C	-3.521027	-2.175926	-1.534101
C	-3.945906	2.464057	0.446039
C	-2.491659	-3.095152	-0.916241
C	-3.034611	2.789940	1.608397
H	0.214692	-0.935791	1.976025
H	1.034311	1.275888	-2.351066
H	-1.237227	0.957420	-1.605397
H	3.188121	0.648169	-3.164231
H	4.699128	1.294300	-2.533380
H	3.208293	2.215147	-2.365885
H	-3.550952	-2.296455	-2.616021
H	-4.517560	-2.387910	-1.140470
H	-4.939180	2.179871	0.800427
H	-4.054526	3.321747	-0.216199
H	-1.485711	-2.863603	-1.265519
H	-2.504977	-3.045021	0.172438
H	-2.715125	-4.124605	-1.197229
H	-3.427288	3.658556	2.137547
H	-2.025622	3.029766	1.273666
H	-2.980300	1.969435	2.323371

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	1.715079
S2	P3	1.903434
P3	O4	1.629960
P3	O7	1.592978
P3	O6	1.591877
O4	C12	1.360735
O5	C18	1.359843
O5	C10	1.346238
O6	C19	1.435126
O7	C20	1.435531
O8	C18	1.191141
C9	C14	1.396365
C9	C11	1.448536
C9	C10	1.394293
C10	C13	1.383632
C11	C17	1.492573
C11	C16	1.349392
C12	C13	1.384709
C12	C15	1.396253
C13	H23	1.081726
C14	C15	1.379327
C14	H24	1.081197
C15	H25	1.078554
C16	C18	1.467184
C17	H28	1.091063
C17	H27	1.085029
C17	H26	1.091284
C19	H29	1.089024
C19	H30	1.092227
C19	C21	1.512060
C20	H31	1.092221
C20	H32	1.089032
C20	C22	1.512526
C21	H35	1.090259
C21	H34	1.089914
C21	H33	1.089744
C22	H38	1.089663
C22	H36	1.090270
C22	H37	1.089780

Total SCF energy

	Value	Units
Total Energy	-2119.22972366	Eh
Nuclear Repulsion	2318.86244144	Eh
Electronic Energy	-4438.09216509	Eh
One Electron Energy	-7524.55849626	Eh
Two Electron Energy	3086.46633117	Eh
Potential Energy	-4232.55229607	Eh
Kinetic Energy	2113.32257241	Eh
Virial Ratio	2.00279520
Dispersion correction	-0.019534100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.36892	23.23117	-1.13774
y	4.51239	-3.52866	0.98374
z	-8.66806	6.72750	-1.94057
μ [Debye]			6.24062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.22972366	Eh
Final Single Point Energy	-2119.24925776
Nuclear Repulsion	2318.86244144	Eh
Dispersion correction	-0.019534100	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License