edifenphos_CONF286_water

Title:	edifenphos_CONF286_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398251
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_CONF286_water
S	1.241383	0.734223	0.246879
S	-0.334874	-1.872266	1.611227
P	-0.654886	-0.026704	0.689813
O	-1.215566	-0.315078	-0.775676
O	-1.494053	0.828762	1.565807
C	0.758247	2.445661	0.129473
C	0.508816	-2.739875	0.305331
C	-2.624304	-0.562088	-1.001182
C	1.138396	3.313344	1.146154
C	1.897968	-2.719677	0.249049
C	0.040978	2.907597	-0.969158
C	-0.229349	-3.477253	-0.613878
C	-3.298637	0.693763	-1.491396
C	0.803976	4.657056	1.056868
C	2.549489	-3.429466	-0.750061
C	-0.307157	4.248324	-1.037463
C	0.431483	-4.188944	-1.603930
C	0.077360	5.123577	-0.030032
C	1.818441	-4.163109	-1.674264
H	-2.664825	-1.352745	-1.748936
H	-3.101367	-0.942238	-0.095148
H	1.692134	2.944200	1.999190
H	2.468809	-2.159579	0.978281
H	-0.243792	2.231871	-1.764727
H	-1.309579	-3.499515	-0.553779
H	-2.822088	1.070862	-2.396430
H	-4.339823	0.474989	-1.728829
H	-3.283068	1.478555	-0.735008
H	1.106540	5.336509	1.842502
H	3.629881	-3.411118	-0.801375
H	-0.874604	4.609362	-1.884759
H	-0.139228	-4.766474	-2.318789
H	-0.189569	6.170031	-0.092432
H	2.330248	-4.719343	-2.448358

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	C6	1.782197
S1	P3	2.090702
S2	P3	2.087465
S2	C7	1.780428
P3	O4	1.595362
P3	O5	1.484382
O4	C8	1.447898
C6	C11	1.390989
C6	C9	1.389614
C7	C10	1.390438
C7	C12	1.390525
C8	H20	1.088998
C8	H21	1.092246
C8	C13	1.507381
C9	C14	1.387577
C9	H22	1.081926
C10	C15	1.387984
C10	H23	1.082289
C11	C16	1.386871
C11	H24	1.081956
C12	H25	1.082130
C12	C17	1.386869
C13	H27	1.090094
C13	H26	1.090133
C13	H28	1.090075
C14	H29	1.081860
C14	C18	1.388151
C15	H30	1.081766
C15	C19	1.388097
C16	H31	1.081783
C16	C18	1.388826
C17	H32	1.081793
C17	C19	1.388980
C18	H33	1.081763
C19	H34	1.081926

Solvation input


CPCM Dielectric	-0.03341501Eh
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	-1830.89472042	Eh
Nuclear Repulsion	1874.83882116	Eh
Electronic Energy	-3705.73354158	Eh
One Electron Energy	-6245.32057810	Eh
Two Electron Energy	2539.58703652	Eh
Potential Energy	-3656.63261780	Eh
Kinetic Energy	1825.73789738	Eh
Virial Ratio	2.00282451
Dispersion correction	-0.017380961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.76215	6.96893	0.20678
y	3.32702	-4.01088	-0.68386
z	-11.94565	9.86089	-2.08476
μ [Debye]			5.60157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89472042	Eh
Final Single Point Energy	-1830.91210138
CPCM Dielectric	-0.03341501	Eh
Nuclear Repulsion	1874.83882116	Eh
Dispersion correction	-0.017380961	Eh

Report data

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