edifenphos_CONF194_water

Title:	edifenphos_CONF194_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398274
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_CONF194_water
S	-1.130810	1.660382	1.498138
S	1.121854	-0.694772	1.084517
P	-0.870789	-0.236261	0.665251
O	-0.862709	-0.088416	-0.921995
O	-1.874743	-1.178631	1.223946
C	-0.104393	2.669617	0.451492
C	1.120837	-2.290245	0.291472
C	-1.987697	-0.508824	-1.733806
C	1.225784	2.890962	0.788912
C	1.490425	-2.401992	-1.044131
C	-0.666376	3.289130	-0.658567
C	0.757445	-3.413667	1.025442
C	-3.166839	0.423772	-1.624639
C	2.000755	3.725599	-0.003107
C	1.492150	-3.651598	-1.646127
C	0.114498	4.126245	-1.441079
C	0.766432	-4.659246	0.415150
C	1.446686	4.343073	-1.115892
C	1.129792	-4.778021	-0.919218
H	-1.595592	-0.522616	-2.748433
H	-2.261740	-1.530040	-1.467850
H	1.654320	2.422453	1.664840
H	1.776842	-1.524453	-1.607981
H	-1.706153	3.126149	-0.907072
H	0.475824	-3.317763	2.065350
H	-3.596364	0.431267	-0.622935
H	-2.901794	1.443436	-1.901534
H	-3.942496	0.084031	-2.311247
H	3.036894	3.896928	0.255163
H	1.777493	-3.743942	-2.685276
H	-0.320910	4.611238	-2.304199
H	0.485228	-5.535863	0.983148
H	2.052316	4.997592	-1.728326
H	1.132933	-5.750270	-1.393456

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	1.779763
S1	P3	2.087718
S2	C7	1.781700
S2	P3	2.087257
P3	O4	1.594137
P3	O5	1.485976
O4	C8	1.449613
C6	C11	1.389911
C6	C9	1.390042
C7	C12	1.390267
C7	C10	1.390294
C8	C13	1.507325
C8	H20	1.087844
C8	H21	1.090282
C9	H22	1.081847
C9	C14	1.387261
C10	H23	1.081682
C10	C15	1.387053
C11	H24	1.081413
C11	C16	1.386669
C12	C17	1.387085
C12	H25	1.081627
C13	H27	1.089327
C13	H26	1.089935
C13	H28	1.090183
C14	H29	1.081499
C14	C18	1.388005
C15	C19	1.388715
C15	H30	1.081563
C16	H31	1.081561
C16	C18	1.388339
C17	H32	1.081737
C17	C19	1.388048
C18	H33	1.081785
C19	H34	1.081748

Solvation input


CPCM Dielectric	-0.03199957Eh
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	-1830.89487384	Eh
Nuclear Repulsion	1883.43507492	Eh
Electronic Energy	-3714.32994876	Eh
One Electron Energy	-6262.42584841	Eh
Two Electron Energy	2548.09589966	Eh
Potential Energy	-3656.64358228	Eh
Kinetic Energy	1825.74870844	Eh
Virial Ratio	2.00281866
Dispersion correction	-0.017599509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.63340	3.57762	0.94423
y	-0.67514	1.23674	0.56160
z	-14.75154	12.35976	-2.39178
μ [Debye]			6.69008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89487384	Eh
Final Single Point Energy	-1830.91247335
CPCM Dielectric	-0.03199957	Eh
Nuclear Repulsion	1883.43507492	Eh
Dispersion correction	-0.017599509	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License