edifenphos_CONF314_gas

Title:	edifenphos_CONF314_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398365
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_CONF314_gas
S	-0.280367	1.838257	-1.573159
S	-0.333202	-1.329724	-1.895962
P	0.182413	0.115117	-0.471447
O	-0.967685	0.019012	0.640518
O	1.557118	0.049208	0.067361
C	-0.096809	2.952993	-0.198762
C	0.099281	-2.746644	-0.912187
C	-0.633713	0.020133	2.039401
C	-1.223171	3.367119	0.502177
C	-0.916057	-3.553856	-0.414815
C	1.165335	3.411789	0.157852
C	1.432017	-3.054750	-0.664947
C	-0.289639	-1.366578	2.530129
C	-1.083144	4.251209	1.560761
C	-0.595482	-4.678551	0.330040
C	1.296140	4.294982	1.218333
C	1.741960	-4.171447	0.095341
C	0.174623	4.715279	1.918857
C	0.732175	-4.984472	0.590470
H	0.181626	0.718614	2.235139
H	-1.524494	0.403465	2.537173
H	-2.198440	2.996329	0.217670
H	-1.948914	-3.298519	-0.609617
H	2.034105	3.073627	-0.389112
H	2.214716	-2.419650	-1.054208
H	-0.124424	-1.341858	3.608071
H	-1.095444	-2.071396	2.328240
H	0.619655	-1.739700	2.060273
H	-1.958556	4.577481	2.106340
H	-1.385099	-5.311265	0.712909
H	2.277795	4.653178	1.498116
H	2.778021	-4.407687	0.298085
H	0.280764	5.406624	2.744363
H	0.980886	-5.858066	1.178319

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	1.779128
S1	P3	2.096937
S2	C7	1.778347
S2	P3	2.093482
P3	O5	1.477996
P3	O4	1.602632
O4	C8	1.438198
C6	C9	1.389787
C6	C11	1.389487
C7	C12	1.390051
C7	C10	1.389202
C8	H21	1.090051
C8	C13	1.510685
C8	H20	1.091314
C9	C14	1.386298
C9	H22	1.081471
C10	C15	1.386548
C10	H23	1.081637
C11	C16	1.386276
C11	H24	1.080872
C12	C17	1.386043
C12	H25	1.080506
C13	H26	1.090810
C13	H27	1.089426
C13	H28	1.089404
C14	H29	1.081876
C14	C18	1.387650
C15	H30	1.081855
C15	C19	1.387114
C16	H31	1.081771
C16	C18	1.387510
C17	H32	1.081821
C17	C19	1.387742
C18	H33	1.081982
C19	H34	1.081938

Total SCF energy

	Value	Units
Total Energy	-1830.88043210	Eh
Nuclear Repulsion	1884.70888760	Eh
Electronic Energy	-3715.58931970	Eh
One Electron Energy	-6263.78470325	Eh
Two Electron Energy	2548.19538356	Eh
Potential Energy	-3656.65542907	Eh
Kinetic Energy	1825.77499697	Eh
Virial Ratio	2.00279631
Dispersion correction	-0.018700201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15399	-0.61762	-0.46363
y	-4.35554	4.23163	-0.12391
z	18.36541	-17.12800	1.23741
μ [Debye]			3.37351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.8804321	Eh
Final Single Point Energy	-1830.89913231
Nuclear Repulsion	1884.7088876	Eh
Dispersion correction	-0.018700201	Eh

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