edifenphos_CONF62_gas

Title:	edifenphos_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398360
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_CONF62_gas
S	-0.842448	1.760481	-0.639419
S	-1.092030	-1.645589	-0.941637
P	-1.643665	0.020882	0.208036
O	-3.161611	0.180025	-0.274802
O	-1.398616	-0.130471	1.657192
C	0.734554	1.807317	0.183172
C	0.670895	-1.627797	-0.715422
C	-4.244544	-0.233426	0.575970
C	0.821498	2.065756	1.546105
C	1.467637	-1.602161	-1.854219
C	1.885429	1.658351	-0.579693
C	1.251272	-1.694842	0.546969
C	-4.402970	-1.736684	0.611851
C	2.068808	2.153547	2.143620
C	2.847989	-1.648132	-1.730339
C	3.128205	1.763182	0.024155
C	2.631714	-1.709034	0.660207
C	3.221678	2.006520	1.385873
C	3.431464	-1.693104	-0.473558
H	-4.099166	0.165338	1.581465
H	-5.127542	0.240666	0.150015
H	-0.076671	2.187532	2.133442
H	1.007051	-1.544957	-2.831676
H	1.806596	1.448061	-1.637191
H	0.630822	-1.716365	1.431504
H	-5.293191	-1.994355	1.186223
H	-4.519093	-2.149330	-0.389923
H	-3.551004	-2.220487	1.088865
H	2.138430	2.345398	3.206150
H	3.465732	-1.638825	-2.618760
H	4.023085	1.641869	-0.571117
H	3.083866	-1.737179	1.642371
H	4.192579	2.083816	1.857420
H	4.508897	-1.716600	-0.376403

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	2.094358
S1	C6	1.779265
S2	C7	1.777469
S2	P3	2.098374
P3	O5	1.477501
P3	O4	1.600818
O4	C8	1.437880
C6	C9	1.389941
C6	C11	1.388765
C7	C10	1.390077
C7	C12	1.391030
C8	C13	1.512009
C8	H20	1.091406
C8	H21	1.088984
C9	H22	1.080047
C9	C14	1.385826
C10	H23	1.082051
C10	C15	1.386662
C11	H24	1.081082
C11	C16	1.385682
C12	C17	1.385151
C12	H25	1.080659
C13	H28	1.089704
C13	H26	1.090317
C13	H27	1.089639
C14	C18	1.387410
C14	H29	1.081954
C15	C19	1.386349
C15	H30	1.082121
C16	C18	1.386444
C16	H31	1.081608
C17	H32	1.081610
C17	C19	1.387543
C18	H33	1.082118
C19	H34	1.082060

Total SCF energy

	Value	Units
Total Energy	-1830.88051983	Eh
Nuclear Repulsion	1933.84898760	Eh
Electronic Energy	-3764.72950743	Eh
One Electron Energy	-6362.14095265	Eh
Two Electron Energy	2597.41144522	Eh
Potential Energy	-3656.65551922	Eh
Kinetic Energy	1825.77499939	Eh
Virial Ratio	2.00279636
Dispersion correction	-0.020460278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.39973	-2.89771	0.50203
y	-4.11268	3.98138	-0.13131
z	4.87545	-4.96547	-0.09002
μ [Debye]			1.33867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88051983	Eh
Final Single Point Energy	-1830.90098011
Nuclear Repulsion	1933.8489876	Eh
Dispersion correction	-0.020460278	Eh

Report data

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