Coumaphos_CONF151_gas

Title:	Coumaphos_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385617
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_gas
Cl	5.891193	-0.418514	-0.297146
S	-2.769250	-1.481430	1.675717
P	-3.049085	-0.072010	0.426145
O	-1.944230	1.127953	0.399758
O	2.386047	-0.376487	1.453224
O	-3.104829	-0.467517	-1.124430
O	-4.356557	0.785069	0.688684
O	4.364813	-1.083690	2.094836
C	2.019621	0.581965	-0.704022
C	1.558274	0.179435	0.548918
C	3.423900	0.406810	-1.018567
C	-0.646447	0.908261	0.036103
C	0.234278	0.334840	0.931936
C	1.092891	1.148838	-1.585374
C	-0.228847	1.307562	-1.230483
C	4.212035	-0.151376	-0.076487
C	3.922939	0.856051	-2.351756
C	3.711206	-0.582952	1.234223
C	-2.959750	-1.810964	-1.607830
C	-4.769841	1.884923	-0.135805
C	-1.508108	-2.175979	-1.810812
C	-6.206325	2.204524	0.198677
H	-0.092110	0.021353	1.914218
H	1.411979	1.471189	-2.566711
H	-0.937947	1.749005	-1.916657
H	3.397825	0.334212	-3.153383
H	4.985625	0.675811	-2.475300
H	3.744721	1.924089	-2.486022
H	-3.507163	-1.835213	-2.550051
H	-3.439867	-2.508596	-0.918695
H	-4.673143	1.623022	-1.192068
H	-4.124285	2.743306	0.060705
H	-1.441897	-3.174247	-2.244789
H	-1.010075	-1.480276	-2.485849
H	-0.969023	-2.188534	-0.863707
H	-6.859254	1.357774	-0.008880
H	-6.542803	3.046522	-0.406345
H	-6.318926	2.476929	1.247130

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	1.714533
S2	P3	1.904259
P3	O7	1.585243
P3	O4	1.631353
P3	O6	1.601192
O4	C12	1.365559
O5	C18	1.358910
O5	C10	1.346115
O6	C19	1.435121
O7	C20	1.435362
O8	C18	1.191048
C9	C11	1.449696
C9	C14	1.398912
C9	C10	1.394536
C10	C13	1.387018
C11	C17	1.492732
C11	C16	1.349164
C12	C15	1.392146
C12	C13	1.380943
C13	H23	1.081518
C14	C15	1.377727
C14	H24	1.081087
C15	H25	1.080985
C16	C18	1.468008
C17	H27	1.084920
C17	H28	1.091098
C17	H26	1.091177
C19	H30	1.091838
C19	H29	1.089968
C19	C21	1.510530
C20	H32	1.091870
C20	H31	1.092536
C20	C22	1.509142
C21	H33	1.090531
C21	H34	1.089823
C21	H35	1.089852
C22	H38	1.089099
C22	H37	1.090059
C22	H36	1.089212

Total SCF energy

	Value	Units
Total Energy	-2119.22957659	Eh
Nuclear Repulsion	2325.71747968	Eh
Electronic Energy	-4444.94705627	Eh
One Electron Energy	-7538.49191746	Eh
Two Electron Energy	3093.54486119	Eh
Potential Energy	-4232.55131320	Eh
Kinetic Energy	2113.32173661	Eh
Virial Ratio	2.00279552
Dispersion correction	-0.019542522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.98967	28.59921	-1.39046
y	6.42595	-5.10308	1.32287
z	-18.83618	15.92844	-2.90774
μ [Debye]			8.85565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.22957659	Eh
Final Single Point Energy	-2119.24911911
Nuclear Repulsion	2325.71747968	Eh
Dispersion correction	-0.019542522	Eh

Report data

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