edifenphos_CONF233_gas

Title:	edifenphos_CONF233_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398374
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_CONF233_gas
S	-1.260261	2.017380	-0.374315
S	0.566055	-0.564270	-1.243254
P	-0.672646	0.125576	0.293230
O	-2.028030	-0.696874	0.069862
O	-0.095750	0.073802	1.651909
C	0.249419	2.901605	-0.058030
C	0.759726	-2.212970	-0.602369
C	-2.779193	-1.171285	1.201237
C	0.609127	3.248627	1.238370
C	1.572217	-2.452773	0.499768
C	1.038042	3.287303	-1.135035
C	0.080965	-3.256798	-1.219284
C	-2.314062	-2.542400	1.629926
C	1.764510	3.983371	1.451206
C	1.696381	-3.745162	0.986022
C	2.188456	4.028300	-0.913318
C	0.224442	-4.548427	-0.736331
C	2.552555	4.376135	0.378612
C	1.027068	-4.792505	0.368850
H	-2.712428	-0.463808	2.030338
H	-3.816102	-1.192821	0.866213
H	-0.007183	2.939849	2.070529
H	2.089630	-1.632286	0.976465
H	0.751643	3.006017	-2.139604
H	-0.557267	-3.053941	-2.068683
H	-2.943925	-2.903803	2.443893
H	-2.377072	-3.257268	0.810283
H	-1.284595	-2.516924	1.985326
H	2.049517	4.250036	2.460069
H	2.320503	-3.933421	1.849511
H	2.802256	4.328601	-1.751986
H	-0.299017	-5.362904	-1.219228
H	3.451579	4.953198	0.550213
H	1.131136	-5.799819	0.749891

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	2.090414
S1	C6	1.777927
S2	C7	1.779453
S2	P3	2.090706
P3	O4	1.601057
P3	O5	1.476990
O4	C8	1.438513
C6	C9	1.389412
C6	C11	1.389471
C7	C10	1.390091
C7	C12	1.389560
C8	H21	1.089901
C8	H20	1.091966
C8	C13	1.509993
C9	C14	1.385661
C9	H22	1.080588
C10	H23	1.080812
C10	C15	1.386409
C11	C16	1.386249
C11	H24	1.081806
C12	C17	1.386411
C12	H25	1.081651
C13	H27	1.089413
C13	H28	1.089385
C13	H26	1.090817
C14	C18	1.387709
C14	H29	1.081732
C15	H30	1.081935
C15	C19	1.387735
C16	C18	1.386593
C16	H31	1.081802
C17	H32	1.081930
C17	C19	1.387519
C18	H33	1.081986
C19	H34	1.081991

Total SCF energy

	Value	Units
Total Energy	-1830.88295860	Eh
Nuclear Repulsion	1877.34297936	Eh
Electronic Energy	-3708.22593796	Eh
One Electron Energy	-6249.20338028	Eh
Two Electron Energy	2540.97744232	Eh
Potential Energy	-3656.65836620	Eh
Kinetic Energy	1825.77540760	Eh
Virial Ratio	2.00279747
Dispersion correction	-0.017767252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02089	0.01170	-0.00919
y	-9.93264	9.40644	-0.52620
z	7.49154	-7.43637	0.05516
μ [Debye]			1.34502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.8829586	Eh
Final Single Point Energy	-1830.90072585
Nuclear Repulsion	1877.34297936	Eh
Dispersion correction	-0.017767252	Eh

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