edifenphos_CONF291_water

Title:	edifenphos_CONF291_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398250
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_CONF291_water
S	0.255490	1.154713	-1.248986
S	-0.412200	-0.778559	1.484040
P	-1.232278	0.531014	0.073046
O	-2.056387	-0.347594	-0.966861
O	-1.942569	1.609450	0.805189
C	0.951778	2.424170	-0.214543
C	0.251806	-2.033995	0.412723
C	-3.335116	-0.927472	-0.606135
C	2.045075	2.139313	0.594819
C	-0.557867	-3.088815	0.004557
C	0.413198	3.705776	-0.255966
C	1.582034	-1.970092	0.013761
C	-3.729397	-1.897595	-1.686643
C	2.597856	3.147334	1.372477
C	-0.038363	-4.067657	-0.829190
C	0.975834	4.707633	0.520202
C	2.096024	-2.958179	-0.814045
C	2.064477	4.428342	1.336438
C	1.285911	-4.001176	-1.241468
H	-3.251635	-1.431274	0.359566
H	-4.066863	-0.124862	-0.508919
H	2.463590	1.142145	0.618583
H	-1.586705	-3.149165	0.334242
H	-0.433262	3.921410	-0.894066
H	2.213382	-1.156640	0.344949
H	-2.998985	-2.699801	-1.793176
H	-4.686551	-2.348374	-1.425536
H	-3.846342	-1.399676	-2.648996
H	3.445907	2.928962	2.007581
H	-0.670561	-4.882930	-1.154833
H	0.560458	5.706009	0.488509
H	3.130038	-2.908330	-1.128029
H	2.498398	5.211516	1.943919
H	1.687845	-4.765987	-1.892764

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	1.779441
S1	P3	2.085719
S2	P3	2.092466
S2	C7	1.778973
P3	O5	1.484443
P3	O4	1.591388
O4	C8	1.449665
C6	C11	1.390791
C6	C9	1.389787
C7	C10	1.390976
C7	C12	1.390238
C8	H20	1.092412
C8	H21	1.090453
C8	C13	1.504691
C9	H22	1.081695
C9	C14	1.387957
C10	C15	1.386777
C10	H23	1.082055
C11	C16	1.386619
C11	H24	1.081741
C12	H25	1.081661
C12	C17	1.387719
C13	H26	1.090131
C13	H27	1.089735
C13	H28	1.089827
C14	C18	1.388083
C14	H29	1.081774
C15	H30	1.081845
C15	C19	1.388558
C16	C18	1.389024
C16	H31	1.081802
C17	H32	1.081784
C17	C19	1.388098
C18	H33	1.081981
C19	H34	1.081977

Solvation input


CPCM Dielectric	-0.03456918Eh
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	-1830.89784779	Eh
Nuclear Repulsion	1885.73251116	Eh
Electronic Energy	-3716.63035896	Eh
One Electron Energy	-6266.85316513	Eh
Two Electron Energy	2550.22280617	Eh
Potential Energy	-3656.63912833	Eh
Kinetic Energy	1825.74128053	Eh
Virial Ratio	2.00282437
Dispersion correction	-0.018014906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.73510	3.51892	0.78381
y	-7.66459	6.00805	-1.65654
z	-4.46091	3.74712	-0.71379
μ [Debye]			4.99899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89784779	Eh
Final Single Point Energy	-1830.9158627
CPCM Dielectric	-0.03456918	Eh
Nuclear Repulsion	1885.73251116	Eh
Dispersion correction	-0.018014906	Eh

Report data

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