edifenphos_CONF247_gas

Title:	edifenphos_CONF247_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398371
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_CONF247_gas
S	1.025999	0.740764	1.087904
S	-0.435226	-2.150630	1.535824
P	-0.842167	-0.187339	0.934552
O	-1.076067	-0.214803	-0.648616
O	-1.939155	0.382308	1.740410
C	0.555171	2.282526	0.338955
C	0.597012	-2.719969	0.206233
C	-2.396913	-0.025778	-1.184289
C	-0.175772	3.211526	1.068953
C	1.978794	-2.615786	0.301218
C	0.932406	2.552471	-0.970471
C	0.014830	-3.328172	-0.898868
C	-2.730049	1.441320	-1.325176
C	-0.528358	4.416621	0.481048
C	2.776804	-3.109238	-0.719312
C	0.584885	3.764376	-1.546782
C	0.817825	-3.823057	-1.913572
C	-0.147833	4.694707	-0.823511
C	2.198071	-3.712178	-1.826063
H	-2.379844	-0.521083	-2.155001
H	-3.139194	-0.533644	-0.564227
H	-0.468257	2.986939	2.085121
H	2.425800	-2.149950	1.168926
H	1.490510	1.814768	-1.530437
H	-1.061430	-3.415870	-0.958219
H	-1.986791	1.960772	-1.929237
H	-3.699903	1.549780	-1.812377
H	-2.785467	1.927018	-0.352603
H	-1.101230	5.139499	1.045737
H	3.852683	-3.023413	-0.646778
H	0.882038	3.979134	-2.564594
H	0.364432	-4.297276	-2.773784
H	-0.421878	5.637958	-1.277039
H	2.822970	-4.100020	-2.619572

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	1.777536
S1	P3	2.091635
S2	P3	2.093237
S2	C7	1.776928
P3	O5	1.475563
P3	O4	1.600589
O4	C8	1.437814
C6	C11	1.389163
C6	C9	1.389322
C7	C10	1.388956
C7	C12	1.389279
C8	C13	1.511028
C8	H21	1.092422
C8	H20	1.089908
C9	C14	1.386435
C9	H22	1.081011
C10	H23	1.081543
C10	C15	1.386289
C11	H24	1.081318
C11	C16	1.386225
C12	C17	1.385401
C12	H25	1.081457
C13	H26	1.089565
C13	H28	1.088518
C13	H27	1.090754
C14	C18	1.387085
C14	H29	1.081484
C15	H30	1.081731
C15	C19	1.386855
C16	C18	1.387628
C16	H31	1.081833
C17	C19	1.387455
C17	H32	1.081857
C18	H33	1.081901
C19	H34	1.081932

Total SCF energy

	Value	Units
Total Energy	-1830.88162126	Eh
Nuclear Repulsion	1896.88156520	Eh
Electronic Energy	-3727.76318646	Eh
One Electron Energy	-6287.99240179	Eh
Two Electron Energy	2560.22921533	Eh
Potential Energy	-3656.66530172	Eh
Kinetic Energy	1825.78368046	Eh
Virial Ratio	2.00279219
Dispersion correction	-0.018562013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.90224	4.32555	0.42330
y	6.94410	-6.79539	0.14871
z	-15.26937	13.55927	-1.71009
μ [Debye]			4.49382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88162126	Eh
Final Single Point Energy	-1830.90018327
Nuclear Repulsion	1896.8815652	Eh
Dispersion correction	-0.018562013	Eh

Report data

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