edifenphos_CONF229_gas

Title:	edifenphos_CONF229_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398375
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_CONF229_gas
S	-1.132623	1.927404	-0.786787
S	0.658123	-0.762590	-1.271999
P	-0.623069	0.115522	0.126101
O	-1.978959	-0.714673	-0.059967
O	-0.102674	0.218793	1.504116
C	0.301482	2.871235	-0.324743
C	0.766784	-2.349182	-0.474629
C	-2.783459	-1.053423	1.083136
C	1.253412	3.169578	-1.291221
C	1.541080	-2.516015	0.667119
C	0.443014	3.343670	0.974380
C	0.064867	-3.420478	-1.013866
C	-2.320435	-2.342793	1.721180
C	2.349648	3.949777	-0.956687
C	1.606513	-3.762859	1.269701
C	1.544992	4.116755	1.301762
C	0.147528	-4.666946	-0.413025
C	2.496047	4.423012	0.338674
C	0.914377	-4.837942	0.730494
H	-2.779204	-0.238467	1.810045
H	-3.797989	-1.147190	0.696406
H	1.136224	2.789371	-2.297227
H	2.076459	-1.673893	1.082552
H	-0.298931	3.099734	1.721089
H	-0.543110	-3.273754	-1.896276
H	-2.995442	-2.609191	2.535524
H	-2.316968	-3.162058	1.003078
H	-1.317453	-2.242432	2.133506
H	3.091207	4.183012	-1.708946
H	2.202553	-3.894074	2.162868
H	1.660360	4.480875	2.313891
H	-0.394265	-5.503072	-0.835114
H	3.352724	5.030356	0.599132
H	0.972925	-5.809888	1.201971

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	2.091871
S1	C6	1.777909
S2	C7	1.779011
S2	P3	2.089789
P3	O4	1.600713
P3	O5	1.476618
O4	C8	1.438282
C6	C11	1.389585
C6	C9	1.388978
C7	C10	1.389588
C7	C12	1.389654
C8	H21	1.089781
C8	H20	1.092048
C8	C13	1.511280
C9	H22	1.081822
C9	C14	1.386491
C10	H23	1.080918
C10	C15	1.386364
C11	C16	1.385350
C11	H24	1.080538
C12	C17	1.386191
C12	H25	1.081578
C13	H27	1.089439
C13	H28	1.089063
C13	H26	1.090761
C14	C18	1.386847
C14	H29	1.081759
C15	H30	1.081771
C15	C19	1.387660
C16	C18	1.387745
C16	H31	1.081803
C17	H32	1.082038
C17	C19	1.387419
C18	H33	1.081943
C19	H34	1.081849

Total SCF energy

	Value	Units
Total Energy	-1830.88282315	Eh
Nuclear Repulsion	1875.74265810	Eh
Electronic Energy	-3706.62548124	Eh
One Electron Energy	-6246.01350554	Eh
Two Electron Energy	2539.38802429	Eh
Potential Energy	-3656.66068797	Eh
Kinetic Energy	1825.77786482	Eh
Virial Ratio	2.00279605
Dispersion correction	-0.017759396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.78018	0.71339	-0.06680
y	-8.90518	8.37337	-0.53182
z	9.20467	-9.01960	0.18507
μ [Debye]			1.44132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88282315	Eh
Final Single Point Energy	-1830.90058254
Nuclear Repulsion	1875.7426581	Eh
Dispersion correction	-0.017759396	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License