edifenphos_CONF282_water

Title:	edifenphos_CONF282_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398252
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_CONF282_water
S	-0.480037	1.082932	-1.061962
S	0.381195	-0.826392	1.621064
P	-1.192130	0.195560	0.702406
O	-2.231287	-0.890624	0.198014
O	-1.742403	1.155997	1.689651
C	0.479819	2.356482	-0.273806
C	0.628458	-2.134325	0.442204
C	-2.348485	-1.484734	-1.116534
C	1.842661	2.170103	-0.073950
C	-0.068044	-3.328068	0.599518
C	-0.137634	3.545140	0.099843
C	1.528655	-1.972635	-0.605076
C	-3.441321	-0.809744	-1.904351
C	2.590078	3.183164	0.509760
C	0.131366	-4.359915	-0.305501
C	0.618512	4.552152	0.680232
C	1.718737	-3.009281	-1.507689
C	1.979996	4.371388	0.887198
C	1.019647	-4.199639	-1.360735
H	-1.391352	-1.451637	-1.641478
H	-2.581249	-2.533468	-0.940620
H	2.318960	1.245249	-0.370106
H	-0.760278	-3.451374	1.421779
H	-1.197080	3.685769	-0.066751
H	2.077970	-1.047776	-0.716923
H	-4.398585	-0.871501	-1.387566
H	-3.218817	0.238761	-2.102328
H	-3.546503	-1.314975	-2.864674
H	3.650491	3.040547	0.669345
H	-0.409604	-5.289065	-0.185813
H	0.142083	5.478603	0.971592
H	2.415772	-2.884932	-2.325691
H	2.566371	5.159114	1.341291
H	1.170872	-5.005173	-2.067114

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	2.099405
S1	C6	1.778888
S2	C7	1.778072
S2	P3	2.088940
P3	O4	1.585577
P3	O5	1.483203
O4	C8	1.447321
C6	C9	1.389970
C6	C11	1.390600
C7	C12	1.390429
C7	C10	1.391001
C8	H20	1.092138
C8	H21	1.088562
C8	C13	1.506837
C9	H22	1.081630
C9	C14	1.387675
C10	C15	1.386915
C10	H23	1.081899
C11	H24	1.081645
C11	C16	1.386608
C12	H25	1.081490
C12	C17	1.387615
C13	H27	1.089984
C13	H26	1.089603
C13	H28	1.090203
C14	H29	1.081796
C14	C18	1.387997
C15	H30	1.081801
C15	C19	1.388615
C16	H31	1.081752
C16	C18	1.388938
C17	H32	1.081872
C17	C19	1.388263
C18	H33	1.081919
C19	H34	1.082001

Solvation input


CPCM Dielectric	-0.03621654Eh
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	-1830.89355026	Eh
Nuclear Repulsion	1903.53914552	Eh
Electronic Energy	-3734.43269578	Eh
One Electron Energy	-6302.07373764	Eh
Two Electron Energy	2567.64104186	Eh
Potential Energy	-3656.62820783	Eh
Kinetic Energy	1825.73465757	Eh
Virial Ratio	2.00282565
Dispersion correction	-0.018711612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75825	2.01082	1.25257
y	-4.87232	3.30920	-1.56312
z	-10.76937	8.33202	-2.43736
μ [Debye]			8.01895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89355026	Eh
Final Single Point Energy	-1830.91226187
CPCM Dielectric	-0.03621654	Eh
Nuclear Repulsion	1903.53914552	Eh
Dispersion correction	-0.018711612	Eh

Report data

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