edifenphos_CONF62_water

Title:	edifenphos_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398235
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_CONF62_water
S	-0.885555	1.807281	-0.588148
S	-1.079571	-1.612123	-0.925708
P	-1.650826	0.039838	0.227841
O	-3.167845	0.194888	-0.231746
O	-1.377727	-0.124050	1.678494
C	0.721613	1.856480	0.176224
C	0.683027	-1.624608	-0.679217
C	-4.267823	-0.261296	0.598847
C	0.852093	2.131269	1.533581
C	1.495034	-1.528396	-1.803684
C	1.845815	1.689959	-0.623746
C	1.242380	-1.796755	0.583466
C	-4.428597	-1.759338	0.554186
C	2.118996	2.203621	2.093977
C	2.873484	-1.602782	-1.662479
C	3.108654	1.780292	-0.056491
C	2.622166	-1.836846	0.716676
C	3.246378	2.027667	1.302500
C	3.438631	-1.745518	-0.403437
H	-4.123952	0.094161	1.619573
H	-5.142642	0.239260	0.189182
H	-0.022497	2.293156	2.147938
H	1.056709	-1.393036	-2.783672
H	1.737103	1.482699	-1.679581
H	0.613672	-1.902783	1.456064
H	-5.313422	-2.032902	1.129471
H	-4.569161	-2.118197	-0.465201
H	-3.577935	-2.278466	0.996612
H	2.223795	2.406772	3.151555
H	3.504478	-1.533425	-2.538510
H	3.983798	1.646541	-0.678111
H	3.058841	-1.955268	1.699536
H	4.232330	2.089418	1.743989
H	4.514202	-1.788196	-0.293557

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	2.091730
S1	C6	1.780358
S2	C7	1.779794
S2	P3	2.094274
P3	O5	1.485206
P3	O4	1.592673
O4	C8	1.451875
C6	C9	1.391026
C6	C11	1.389788
C7	C10	1.390337
C7	C12	1.391718
C8	C13	1.507306
C8	H20	1.090381
C8	H21	1.087975
C9	H22	1.080995
C9	C14	1.387199
C10	H23	1.082048
C10	C15	1.387659
C11	H24	1.081463
C11	C16	1.387336
C12	C17	1.386781
C12	H25	1.080714
C13	H27	1.089811
C13	H28	1.090349
C13	H26	1.090278
C14	C18	1.388663
C14	H29	1.082000
C15	C19	1.387426
C15	H30	1.081848
C16	C18	1.388171
C16	H31	1.081748
C17	H32	1.081999
C17	C19	1.389104
C18	H33	1.082048
C19	H34	1.082011

Solvation input


CPCM Dielectric	-0.02778811Eh
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	-1830.89299666	Eh
Nuclear Repulsion	1927.22048717	Eh
Electronic Energy	-3758.11348382	Eh
One Electron Energy	-6350.33278974	Eh
Two Electron Energy	2592.21930592	Eh
Potential Energy	-3656.62652892	Eh
Kinetic Energy	1825.73353227	Eh
Virial Ratio	2.00282597
Dispersion correction	-0.020206951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.41538	-2.49909	0.91629
y	-4.42202	4.24326	-0.17877
z	4.55227	-4.99081	-0.43854
μ [Debye]			2.62171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89299666	Eh
Final Single Point Energy	-1830.91320361
CPCM Dielectric	-0.02778811	Eh
Nuclear Repulsion	1927.22048717	Eh
Dispersion correction	-0.020206951	Eh

Report data

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