edifenphos_CONF80_gas

Title:	edifenphos_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398358
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_CONF80_gas
S	-1.339305	1.723479	-0.188185
S	-0.605000	-1.418900	-1.326338
P	-1.636522	-0.327410	0.133906
O	-3.118467	-0.450007	-0.458087
O	-1.411016	-0.777678	1.523305
C	0.420812	1.833157	0.028148
C	0.947435	-1.676306	-0.497595
C	-4.239938	-0.712835	0.400512
C	1.172790	2.349388	-1.021233
C	2.089031	-1.088713	-1.027205
C	1.035379	1.477725	1.224144
C	1.034574	-2.513668	0.608706
C	-4.661017	0.517859	1.171273
C	2.540863	2.519359	-0.870118
C	3.321807	-1.334830	-0.443880
C	2.406448	1.626528	1.355016
C	2.269857	-2.742893	1.193558
C	3.159482	2.153775	0.315628
C	3.413427	-2.157774	0.668325
H	-5.031665	-1.044413	-0.270024
H	-4.007082	-1.535609	1.078835
H	0.686977	2.617722	-1.950129
H	2.009223	-0.430383	-1.881327
H	0.448643	1.075383	2.037981
H	0.144482	-2.974519	1.011649
H	-4.869853	1.352497	0.502570
H	-5.569602	0.303354	1.734539
H	-3.894769	0.825095	1.882488
H	3.122356	2.933077	-1.683730
H	4.208916	-0.871334	-0.854388
H	2.887493	1.332471	2.278050
H	2.338505	-3.388696	2.059167
H	4.227861	2.280914	0.431146
H	4.376229	-2.346100	1.125193

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	2.097195
S1	C6	1.776750
S2	P3	2.094684
S2	C7	1.778518
P3	O4	1.600515
P3	O5	1.477844
O4	C8	1.436652
C6	C9	1.390383
C6	C11	1.390838
C7	C12	1.390205
C7	C10	1.388882
C8	H21	1.091467
C8	H20	1.089217
C8	C13	1.511948
C9	C14	1.386849
C9	H22	1.082065
C10	C15	1.385849
C10	H23	1.081338
C11	C16	1.385316
C11	H24	1.080957
C12	C17	1.385828
C12	H25	1.080283
C13	H28	1.089659
C13	H27	1.090325
C13	H26	1.089677
C14	C18	1.386483
C14	H29	1.082248
C15	C19	1.386590
C15	H30	1.081808
C16	H31	1.081603
C16	C18	1.387580
C17	C19	1.387799
C17	H32	1.082152
C18	H33	1.082101
C19	H34	1.082212

Total SCF energy

	Value	Units
Total Energy	-1830.88054937	Eh
Nuclear Repulsion	1928.49307168	Eh
Electronic Energy	-3759.37362105	Eh
One Electron Energy	-6351.43181592	Eh
Two Electron Energy	2592.05819487	Eh
Potential Energy	-3656.64862164	Eh
Kinetic Energy	1825.76807227	Eh
Virial Ratio	2.00280018
Dispersion correction	-0.020207200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.68758	-2.19962	0.48796
y	1.10207	-0.95369	0.14838
z	6.23692	-6.26022	-0.02330
μ [Debye]			1.29773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88054937	Eh
Final Single Point Energy	-1830.90075657
Nuclear Repulsion	1928.49307168	Eh
Dispersion correction	-0.020207200	Eh

Report data

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