edifenphos_CONF134_water

Title:	edifenphos_CONF134_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398280
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_CONF134_water
S	-1.242450	2.154415	0.057180
S	-0.644623	-0.909585	-1.333050
P	-1.561885	0.101688	0.255588
O	-3.089887	0.091167	-0.186755
O	-1.205246	-0.457008	1.584421
C	0.533504	2.120431	0.185588
C	0.842192	-1.522333	-0.577999
C	-3.892114	-1.110433	-0.037853
C	1.288237	2.443014	-0.936213
C	2.061624	-1.017628	-1.013061
C	1.153567	1.811959	1.392594
C	0.794766	-2.541136	0.368457
C	-4.664428	-1.085386	1.255308
C	2.673214	2.452861	-0.848288
C	3.240255	-1.518009	-0.478517
C	2.538295	1.799363	1.462481
C	1.977736	-3.026451	0.904822
C	3.298469	2.120551	0.345281
C	3.199636	-2.514914	0.485926
H	-4.558047	-1.117134	-0.898586
H	-3.258689	-1.997915	-0.104868
H	0.800739	2.680529	-1.872474
H	2.093129	-0.234857	-1.758415
H	0.565273	1.585441	2.270996
H	-0.153680	-2.955760	0.681035
H	-5.301993	-0.204225	1.321532
H	-5.305916	-1.965831	1.300838
H	-4.003237	-1.107357	2.120875
H	3.261946	2.704849	-1.720168
H	4.189056	-1.119894	-0.812746
H	3.022960	1.545575	2.395783
H	1.943677	-3.812314	1.647702
H	4.378596	2.114689	0.406931
H	4.119704	-2.898440	0.906440

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	2.086886
S1	C6	1.780914
S2	C7	1.776564
S2	P3	2.094711
P3	O5	1.484968
P3	O4	1.590776
O4	C8	1.452440
C6	C9	1.390007
C6	C11	1.391581
C7	C10	1.389612
C7	C12	1.391398
C8	H21	1.092402
C8	H20	1.088289
C8	C13	1.506440
C9	C14	1.387800
C9	H22	1.081967
C10	C15	1.387548
C10	H23	1.081330
C11	C16	1.386548
C11	H24	1.081199
C12	H25	1.081281
C12	C17	1.386592
C13	H28	1.089432
C13	H27	1.090304
C13	H26	1.089642
C14	C18	1.387797
C14	H29	1.081794
C15	C19	1.387667
C15	H30	1.081863
C16	H31	1.081832
C16	C18	1.388943
C17	C19	1.389310
C17	H32	1.081948
C18	H33	1.081901
C19	H34	1.081873

Solvation input


CPCM Dielectric	-0.02909857Eh
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	-1830.89495595	Eh
Nuclear Repulsion	1920.90490668	Eh
Electronic Energy	-3751.79986263	Eh
One Electron Energy	-6337.65614379	Eh
Two Electron Energy	2585.85628116	Eh
Potential Energy	-3656.64347962	Eh
Kinetic Energy	1825.74852367	Eh
Virial Ratio	2.00281881
Dispersion correction	-0.019574893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.86091	-1.88358	0.97733
y	-6.97418	6.41996	-0.55422
z	4.27254	-5.08256	-0.81001
μ [Debye]			3.52061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89495595	Eh
Final Single Point Energy	-1830.91453085
CPCM Dielectric	-0.02909857	Eh
Nuclear Repulsion	1920.90490668	Eh
Dispersion correction	-0.019574893	Eh

Report data

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