Coumaphos_CONF128_water

Title:	Coumaphos_CONF128_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385516
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_CONF128_water
Cl	6.014780	-0.252256	0.527992
S	-2.890612	1.331692	1.698769
P	-2.986627	0.117336	0.221341
O	-1.845226	0.335022	-0.927181
O	2.408803	-1.551078	-0.258674
O	-2.864939	-1.396799	0.665056
O	-4.276910	0.134132	-0.702343
O	4.329887	-2.571321	-0.009053
C	2.184206	0.822209	-0.057278
C	1.636788	-0.437253	-0.287740
C	3.602414	0.930806	0.212888
C	-0.520616	0.490746	-0.605971
C	0.291159	-0.624308	-0.557665
C	1.323046	1.925173	-0.109812
C	-0.018990	1.769030	-0.378103
C	4.321659	-0.214406	0.226851
C	4.184736	2.278642	0.454091
C	3.736175	-1.523127	-0.012939
C	-2.951148	-2.519652	-0.249865
C	-4.790526	1.363628	-1.270210
C	-4.267336	-3.232670	-0.078197
C	-6.012359	1.822599	-0.518300
H	-0.099572	-1.616684	-0.743906
H	1.709166	2.919761	0.063183
H	-0.675601	2.626560	-0.423140
H	3.700140	2.751608	1.309272
H	4.013287	2.923086	-0.409053
H	5.252232	2.247235	0.646019
H	-2.115983	-3.168890	0.008127
H	-2.809145	-2.193820	-1.281136
H	-5.025646	1.131359	-2.307563
H	-4.020011	2.137116	-1.272283
H	-4.400725	-3.584323	0.944484
H	-5.110450	-2.595400	-0.342467
H	-4.286709	-4.102366	-0.734931
H	-6.794870	1.064273	-0.525150
H	-6.408968	2.717163	-0.998677
H	-5.773786	2.072910	0.514673

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	1.720110
S2	P3	1.914856
P3	O7	1.586917
P3	O6	1.582497
P3	O4	1.633795
O4	C12	1.371866
O5	C18	1.350216
O5	C10	1.355529
O6	C19	1.450969
O7	C20	1.448425
O8	C18	1.204666
C9	C11	1.447790
C9	C14	1.400316
C9	C10	1.392488
C10	C13	1.385123
C11	C17	1.487931
C11	C16	1.352412
C12	C13	1.380093
C12	C15	1.391964
C13	H23	1.082666
C14	H24	1.080843
C14	C15	1.377469
C15	H25	1.080983
C16	C18	1.453630
C17	H28	1.085067
C17	H26	1.090809
C17	H27	1.090743
C19	C21	1.506723
C19	H30	1.090803
C19	H29	1.088839
C20	H32	1.091779
C20	H31	1.088729
C20	C22	1.506286
C21	H33	1.089646
C21	H34	1.089400
C21	H35	1.089975
C22	H38	1.089314
C22	H36	1.089692
C22	H37	1.090094

Solvation input


CPCM Dielectric	-0.04008844Eh
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	-2119.24520358	Eh
Nuclear Repulsion	2299.66646987	Eh
Electronic Energy	-4418.91167345	Eh
One Electron Energy	-7486.53495956	Eh
Two Electron Energy	3067.62328611	Eh
Potential Energy	-4232.50055814	Eh
Kinetic Energy	2113.25535457	Eh
Virial Ratio	2.00283442
Dispersion correction	-0.018787917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.87463	33.84876	-2.02587
y	5.25453	-3.11277	2.14176
z	-6.74516	4.84643	-1.89873
μ [Debye]			8.91314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24520358	Eh
Final Single Point Energy	-2119.26399149
CPCM Dielectric	-0.04008844	Eh
Nuclear Repulsion	2299.66646987	Eh
Dispersion correction	-0.018787917	Eh

Report data

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