edifenphos_CONF228_gas

Title:	edifenphos_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398376
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_CONF228_gas
S	-1.287145	2.222830	-0.217671
S	0.283894	-0.396817	-1.278376
P	-1.001162	0.209014	0.261974
O	-2.450579	-0.355519	-0.117933
O	-0.526728	-0.090764	1.628274
C	0.329927	2.806002	0.241501
C	0.675407	-2.029609	-0.696574
C	-3.182522	-1.188478	0.795963
C	0.671361	2.943363	1.581505
C	0.205059	-3.126054	-1.409568
C	1.233048	3.153938	-0.755242
C	1.477030	-2.210723	0.424856
C	-2.687599	-2.616548	0.784482
C	1.925531	3.426334	1.919093
C	0.541447	-4.407609	-1.001018
C	2.482233	3.644131	-0.408651
C	1.795361	-3.495658	0.834750
C	2.829636	3.778857	0.927448
C	1.331868	-4.593671	0.123425
H	-3.138100	-0.772112	1.803828
H	-4.215936	-1.131343	0.454698
H	-0.035924	2.665857	2.350026
H	-0.421457	-2.973150	-2.278294
H	0.960409	3.032115	-1.795001
H	1.840020	-1.353147	0.972583
H	-1.670005	-2.692297	1.166714
H	-3.329041	-3.228151	1.420183
H	-2.711223	-3.037484	-0.219968
H	2.196104	3.527642	2.961658
H	0.179467	-5.261035	-1.558794
H	3.186656	3.912859	-1.184581
H	2.413096	-3.638441	1.711425
H	3.806732	4.157572	1.196465
H	1.589238	-5.594247	0.444521

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	2.089809
S1	C6	1.779284
S2	P3	2.095490
S2	C7	1.777016
P3	O5	1.477068
P3	O4	1.601198
O4	C8	1.436930
C6	C9	1.389624
C6	C11	1.389310
C7	C12	1.390326
C7	C10	1.389885
C8	H21	1.089803
C8	C13	1.511445
C8	H20	1.091387
C9	C14	1.385702
C9	H22	1.080688
C10	C15	1.386526
C10	H23	1.081937
C11	H24	1.081791
C11	C16	1.385957
C12	C17	1.385787
C12	H25	1.080372
C13	H26	1.089650
C13	H27	1.090698
C13	H28	1.089342
C14	C18	1.387457
C14	H29	1.081857
C15	C19	1.386995
C15	H30	1.081887
C16	C18	1.387083
C16	H31	1.081894
C17	H32	1.081916
C17	C19	1.387963
C18	H33	1.081902
C19	H34	1.081894

Total SCF energy

	Value	Units
Total Energy	-1830.88257115	Eh
Nuclear Repulsion	1882.01821651	Eh
Electronic Energy	-3712.90078765	Eh
One Electron Energy	-6258.54798562	Eh
Two Electron Energy	2545.64719797	Eh
Potential Energy	-3656.65351018	Eh
Kinetic Energy	1825.77093904	Eh
Virial Ratio	2.00279971
Dispersion correction	-0.017687179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.25692	-1.08181	0.17511
y	-11.79637	11.17101	-0.62536
z	5.45232	-5.45734	-0.00502
μ [Debye]			1.65073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88257115	Eh
Final Single Point Energy	-1830.90025832
Nuclear Repulsion	1882.01821651	Eh
Dispersion correction	-0.017687179	Eh

Report data

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