Coumaphos_CONF30_gas

Title:	Coumaphos_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385607
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_CONF30_gas
Cl	5.818479	-0.042268	-0.387614
S	-4.967695	0.214810	0.472642
P	-3.207283	-0.238409	-0.093768
O	-2.111573	0.599224	0.779898
O	2.036893	-0.846867	-1.029291
O	-2.732193	-1.753350	0.005055
O	-2.804472	0.019832	-1.612186
O	3.893651	-1.582433	-1.945016
C	2.042705	0.769027	0.725530
C	1.367667	-0.075484	-0.151511
C	3.489561	0.810952	0.682396
C	-0.753784	0.596334	0.700433
C	-0.016579	-0.176973	-0.180010
C	1.264011	1.532753	1.602082
C	-0.108725	1.453062	1.595768
C	4.113071	0.019442	-0.215512
C	4.209890	1.718982	1.623116
C	3.392563	-0.866859	-1.134959
C	-3.177184	-2.629682	1.048787
C	-3.336988	1.124004	-2.357040
C	-2.525105	-2.326144	2.378820
C	-2.794326	2.458649	-1.897264
H	-0.466202	-0.855505	-0.889731
H	1.742417	2.202652	2.303074
H	-0.699406	2.048411	2.278095
H	3.978349	1.459760	2.657357
H	3.899150	2.753485	1.468846
H	5.286680	1.670854	1.499018
H	-2.910143	-3.627098	0.702955
H	-4.265460	-2.576629	1.125181
H	-4.427330	1.105646	-2.295280
H	-3.051472	0.922095	-3.388084
H	-2.854599	-1.369760	2.784074
H	-2.798635	-3.098055	3.098310
H	-1.438446	-2.315428	2.296932
H	-1.704514	2.469442	-1.899321
H	-3.146244	2.716852	-0.898738
H	-3.137981	3.239272	-2.576107

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	1.715180
S2	P3	1.904016
P3	O7	1.592023
P3	O6	1.590762
P3	O4	1.632636
O4	C12	1.360115
O5	C18	1.359929
O5	C10	1.346623
O6	C19	1.433650
O7	C20	1.434426
O8	C18	1.191355
C9	C11	1.448106
C9	C10	1.392148
C9	C14	1.399280
C10	C13	1.388254
C11	C17	1.492765
C11	C16	1.349626
C12	C13	1.384433
C12	C15	1.397036
C13	H23	1.079940
C14	C15	1.375062
C14	H24	1.081215
C15	H25	1.081164
C16	C18	1.466303
C17	H26	1.091083
C17	H27	1.091126
C17	H28	1.084985
C19	H30	1.092243
C19	H29	1.088921
C19	C21	1.512062
C20	H31	1.092244
C20	H32	1.088732
C20	C22	1.512334
C21	H35	1.089793
C21	H33	1.089710
C21	H34	1.090106
C22	H36	1.089867
C22	H37	1.089757
C22	H38	1.090091

Total SCF energy

	Value	Units
Total Energy	-2119.23021254	Eh
Nuclear Repulsion	2337.69869322	Eh
Electronic Energy	-4456.92890575	Eh
One Electron Energy	-7562.31278078	Eh
Two Electron Energy	3105.38387503	Eh
Potential Energy	-4232.54887367	Eh
Kinetic Energy	2113.31866113	Eh
Virial Ratio	2.00279728
Dispersion correction	-0.019693697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.48255	19.10584	-0.37671
y	6.51378	-5.43485	1.07894
z	8.32094	-7.10802	1.21291
μ [Debye]			4.23587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23021254	Eh
Final Single Point Energy	-2119.24990623
Nuclear Repulsion	2337.69869322	Eh
Dispersion correction	-0.019693697	Eh

Report data

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