edifenphos_CONF224_water

Title:	edifenphos_CONF224_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398266
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_CONF224_water
S	0.527392	0.988799	-1.257295
S	-0.755633	-2.013195	-1.123407
P	-0.661033	-0.224207	-0.051837
O	-2.119863	0.379286	-0.262074
O	-0.196547	-0.368057	1.352125
C	0.428606	2.451592	-0.245864
C	0.698735	-2.795292	-0.459060
C	-3.108325	0.334648	0.798480
C	1.333917	2.638938	0.793032
C	1.938012	-2.581215	-1.052115
C	-0.553172	3.399454	-0.512975
C	0.570974	-3.643786	0.634551
C	-3.030624	1.572772	1.653605
C	1.253778	3.787015	1.567598
C	3.058205	-3.217720	-0.537260
C	-0.625831	4.543759	0.268511
C	1.695111	-4.283709	1.135540
C	0.274507	4.737245	1.307731
C	2.937613	-4.068961	0.553117
H	-4.066819	0.267723	0.287353
H	-2.986240	-0.572152	1.392988
H	2.097957	1.899334	0.991644
H	2.031183	-1.924567	-1.907306
H	-1.254486	3.248023	-1.322680
H	-0.397294	-3.810195	1.087894
H	-3.812990	1.528185	2.411967
H	-2.072448	1.653525	2.166790
H	-3.189582	2.475179	1.063558
H	1.956920	3.937553	2.375770
H	4.025546	-3.048442	-0.991770
H	-1.388899	5.282997	0.064231
H	1.598603	-4.949168	1.983159
H	0.214083	5.630993	1.914625
H	3.812228	-4.568089	0.948655

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	1.781155
S1	P3	2.082514
S2	P3	2.087508
S2	C7	1.779949
P3	O4	1.592667
P3	O5	1.485782
O4	C8	1.450457
C6	C9	1.390680
C6	C11	1.390568
C7	C10	1.390450
C7	C12	1.390054
C8	H21	1.091160
C8	H20	1.088320
C8	C13	1.506727
C9	C14	1.387247
C9	H22	1.081766
C10	H23	1.082229
C10	C15	1.387461
C11	C16	1.387600
C11	H24	1.081848
C12	C17	1.387147
C12	H25	1.082014
C13	H26	1.090503
C13	H28	1.089845
C13	H27	1.089945
C14	C18	1.389043
C14	H29	1.081764
C15	H30	1.082120
C15	C19	1.388552
C16	C18	1.388533
C16	H31	1.081885
C17	H32	1.081946
C17	C19	1.388936
C18	H33	1.082015
C19	H34	1.081911

Solvation input


CPCM Dielectric	-0.03086461Eh
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	-1830.89603761	Eh
Nuclear Repulsion	1870.77498293	Eh
Electronic Energy	-3701.67102054	Eh
One Electron Energy	-6237.68093424	Eh
Two Electron Energy	2536.00991370	Eh
Potential Energy	-3656.63942498	Eh
Kinetic Energy	1825.74338736	Eh
Virial Ratio	2.00282222
Dispersion correction	-0.017353295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.25966	2.89677	-0.36289
y	6.75917	-6.18181	0.57736
z	10.85297	-10.61969	0.23328
μ [Debye]			1.83195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89603761	Eh
Final Single Point Energy	-1830.91339091
CPCM Dielectric	-0.03086461	Eh
Nuclear Repulsion	1870.77498293	Eh
Dispersion correction	-0.017353295	Eh

Report data

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