Coumaphos_CONF121_water

Title:	Coumaphos_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385518
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_CONF121_water
Cl	5.919161	0.052128	-0.808569
S	-4.590915	-0.553833	1.355136
P	-3.042950	-0.184493	0.291770
O	-1.838249	0.396632	1.205485
O	2.535206	-1.245516	0.668358
O	-2.298198	-1.382678	-0.440318
O	-3.236769	0.852822	-0.905238
O	4.517697	-2.153527	0.490110
C	2.057925	0.955349	-0.137069
C	1.659315	-0.228379	0.479376
C	3.433243	1.092327	-0.570522
C	-0.555279	0.574547	0.730774
C	0.363242	-0.438055	0.918497
C	1.095616	1.957961	-0.298829
C	-0.203233	1.775892	0.125324
C	4.260186	0.044801	-0.353227
C	3.854006	2.361127	-1.224041
C	3.826468	-1.189767	0.280510
C	-3.026334	-2.296168	-1.297658
C	-4.252045	1.880694	-0.887498
C	-3.310708	-3.586674	-0.575253
C	-3.963282	2.982083	0.101863
H	0.087430	-1.366972	1.400421
H	1.363071	2.895187	-0.765927
H	-0.931551	2.565406	0.004584
H	3.687555	3.204727	-0.552729
H	3.255909	2.540207	-2.118575
H	4.900305	2.359758	-1.511586
H	-2.383961	-2.457879	-2.161549
H	-3.948776	-1.834065	-1.655782
H	-5.219670	1.418429	-0.686168
H	-4.268179	2.267383	-1.904445
H	-3.971643	-3.431053	0.276411
H	-3.802852	-4.275872	-1.261274
H	-2.393469	-4.060208	-0.226261
H	-4.749823	3.733105	0.023764
H	-3.013464	3.474726	-0.103081
H	-3.957795	2.622946	1.131306

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	1.720345
S2	P3	1.913989
P3	O4	1.619841
P3	O7	1.595749
P3	O6	1.589420
O4	C12	1.379499
O5	C10	1.355532
O5	C18	1.349404
O6	C19	1.449027
O7	C20	1.444860
O8	C18	1.204393
C9	C11	1.448497
C9	C14	1.399084
C9	C10	1.392877
C10	C13	1.384412
C11	C17	1.487946
C11	C16	1.352170
C12	C13	1.379958
C12	C15	1.390588
C13	H23	1.082224
C14	C15	1.378428
C14	H24	1.080789
C15	H25	1.080906
C16	C18	1.453923
C17	H28	1.085092
C17	H27	1.090862
C17	H26	1.090883
C19	C21	1.506036
C19	H29	1.088624
C19	H30	1.092104
C20	H32	1.088104
C20	H31	1.091110
C20	C22	1.508402
C21	H35	1.089659
C21	H33	1.089213
C21	H34	1.089874
C22	H37	1.089428
C22	H38	1.090304
C22	H36	1.090312

Solvation input


CPCM Dielectric	-0.03909261Eh
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	-2119.24362289	Eh
Nuclear Repulsion	2313.57280335	Eh
Electronic Energy	-4432.81642624	Eh
One Electron Energy	-7514.29396395	Eh
Two Electron Energy	3081.47753772	Eh
Potential Energy	-4232.50311909	Eh
Kinetic Energy	2113.25949620	Eh
Virial Ratio	2.00283170
Dispersion correction	-0.018933713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.90119	27.27347	-1.62772
y	9.03655	-5.88560	3.15095
z	-8.59335	6.22595	-2.36741
μ [Debye]			10.83850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24362289	Eh
Final Single Point Energy	-2119.2625566
CPCM Dielectric	-0.03909261	Eh
Nuclear Repulsion	2313.57280335	Eh
Dispersion correction	-0.018933713	Eh

Report data

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