edifenphos_CONF248_gas

Title:	edifenphos_CONF248_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398370
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_CONF248_gas
S	1.024492	0.755667	1.073138
S	-0.410244	-2.142123	1.543575
P	-0.837183	-0.184738	0.936261
O	-1.077404	-0.222604	-0.645656
O	-1.933910	0.381299	1.744702
C	0.545982	2.297622	0.328671
C	0.601817	-2.724329	0.203881
C	-2.406729	-0.079724	-1.174268
C	-0.149158	3.241200	1.075180
C	1.985403	-2.623858	0.277384
C	0.885420	2.554305	-0.993898
C	0.002183	-3.345530	-0.884862
C	-2.784916	1.375175	-1.327240
C	-0.498823	4.449772	0.492525
C	2.766959	-3.137141	-0.746446
C	0.538401	3.768120	-1.566216
C	0.788691	-3.859192	-1.903284
C	-0.154551	4.714937	-0.824930
C	2.170634	-3.754613	-1.835807
H	-2.381144	-0.584491	-2.139709
H	-3.129375	-0.603099	-0.544046
H	-0.414297	3.026417	2.101047
H	2.446757	-2.147191	1.131594
H	1.414641	1.804794	-1.566435
H	-1.075218	-3.430071	-0.927717
H	-3.759361	1.449900	-1.811749
H	-2.851193	1.867686	-0.358897
H	-2.059654	1.911099	-1.938720
H	-1.040383	5.185956	1.071256
H	3.844324	-3.056857	-0.689381
H	0.806758	3.972468	-2.594156
H	0.321228	-4.344581	-2.749658
H	-0.425399	5.661229	-1.274204
H	2.783131	-4.159351	-2.630783

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	1.777872
S1	P3	2.090199
S2	P3	2.093433
S2	C7	1.777079
P3	O5	1.475393
P3	O4	1.600500
O4	C8	1.437689
C6	C9	1.389545
C6	C11	1.389350
C7	C10	1.389175
C7	C12	1.389537
C8	C13	1.511012
C8	H21	1.092391
C8	H20	1.089734
C9	C14	1.386506
C9	H22	1.081126
C10	H23	1.081542
C10	C15	1.386549
C11	H24	1.081499
C11	C16	1.386116
C12	C17	1.385506
C12	H25	1.081562
C13	H27	1.088415
C13	H28	1.089554
C13	H26	1.090814
C14	H29	1.081750
C14	C18	1.387272
C15	H30	1.081858
C15	C19	1.386933
C16	H31	1.081866
C16	C18	1.387858
C17	C19	1.387536
C17	H32	1.081884
C18	H33	1.081977
C19	H34	1.082105

Total SCF energy

	Value	Units
Total Energy	-1830.88175514	Eh
Nuclear Repulsion	1893.87154222	Eh
Electronic Energy	-3724.75329736	Eh
One Electron Energy	-6281.97247763	Eh
Two Electron Energy	2557.21918027	Eh
Potential Energy	-3656.65846748	Eh
Kinetic Energy	1825.77671234	Eh
Virial Ratio	2.00279609
Dispersion correction	-0.018419888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.13480	4.54293	0.40814
y	6.63058	-6.50281	0.12777
z	-15.26733	13.55588	-1.71145
μ [Debye]			4.48393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88175514	Eh
Final Single Point Energy	-1830.90017503
Nuclear Repulsion	1893.87154222	Eh
Dispersion correction	-0.018419888	Eh

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