edifenphos_CONF241_water

Title:	edifenphos_CONF241_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398263
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
edifenphos_CONF241_water
S	-1.220482	1.972190	-0.724423
S	0.518849	-0.742482	-1.350563
P	-0.750461	0.102025	0.067014
O	-2.112707	-0.698859	-0.136815
O	-0.200382	0.126699	1.447047
C	0.273682	2.824422	-0.263750
C	0.790792	-2.267978	-0.470333
C	-3.022002	-0.921920	0.972907
C	1.274851	3.001600	-1.211485
C	1.819278	-2.354619	0.460838
C	0.413644	3.333822	1.022528
C	-0.034577	-3.358318	-0.722278
C	-2.714217	-2.222751	1.668703
C	2.428216	3.691055	-0.864795
C	2.020271	-3.544841	1.143948
C	1.571892	4.018213	1.360202
C	0.172505	-4.543322	-0.030967
C	2.578329	4.195780	0.419673
C	1.197702	-4.637201	0.900506
H	-2.988795	-0.080958	1.667763
H	-4.013674	-0.939669	0.524863
H	1.156599	2.606552	-2.211809
H	2.458784	-1.502674	0.648993
H	-0.373815	3.202753	1.752471
H	-0.833752	-3.283833	-1.447708
H	-1.729417	-2.211467	2.135346
H	-3.453402	-2.386424	2.453651
H	-2.766575	-3.065939	0.980166
H	3.209641	3.829895	-1.599825
H	2.819995	-3.617302	1.868913
H	1.687231	4.412617	2.360966
H	-0.469972	-5.392570	-0.221617
H	3.479457	4.731251	0.687877
H	1.356482	-5.563166	1.437075

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.084421
S1	C6	1.780743
S2	C7	1.782104
S2	P3	2.081794
P3	O4	1.593322
P3	O5	1.485829
O4	C8	1.451915
C6	C11	1.390535
C6	C9	1.389940
C7	C10	1.390097
C7	C12	1.390522
C8	H21	1.088334
C8	H20	1.091396
C8	C13	1.506992
C9	H22	1.081986
C9	C14	1.387729
C10	H23	1.081749
C10	C15	1.386963
C11	C16	1.387066
C11	H24	1.081706
C12	C17	1.387454
C12	H25	1.081886
C13	H28	1.089858
C13	H26	1.089823
C13	H27	1.090563
C14	C18	1.388214
C14	H29	1.081744
C15	C19	1.388933
C15	H30	1.081843
C16	C18	1.388899
C16	H31	1.081844
C17	H32	1.081825
C17	C19	1.388339
C18	H33	1.081986
C19	H34	1.081910

Solvation input


CPCM Dielectric	-0.03036558Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1830.89612129	Eh
Nuclear Repulsion	1875.82679926	Eh
Electronic Energy	-3706.72292055	Eh
One Electron Energy	-6247.81219359	Eh
Two Electron Energy	2541.08927304	Eh
Potential Energy	-3656.64353996	Eh
Kinetic Energy	1825.74741867	Eh
Virial Ratio	2.00282005
Dispersion correction	-0.017430458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71374	0.56927	-0.14447
y	-8.42668	7.81663	-0.61004
z	9.51351	-9.43488	0.07863
μ [Debye]			1.60598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89612129	Eh
Final Single Point Energy	-1830.91355175
CPCM Dielectric	-0.03036558	Eh
Nuclear Repulsion	1875.82679926	Eh
Dispersion correction	-0.017430458	Eh

Report data

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