edifenphos_CONF55_gas

Title:	edifenphos_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398362
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_CONF55_gas
S	-0.664877	0.673001	1.446147
S	-0.196794	-1.100625	-1.422307
P	-1.586100	-0.581980	0.044279
O	-2.520961	0.304821	-0.914843
O	-2.270828	-1.654014	0.793650
C	0.426076	1.698564	0.496825
C	1.106165	-1.727660	-0.390365
C	-3.928748	0.412648	-0.645056
C	1.756281	1.746420	0.899903
C	0.906897	-2.809173	0.460653
C	-0.009960	2.487986	-0.561469
C	2.362940	-1.146313	-0.508693
C	-4.231961	1.257552	0.572210
C	2.646294	2.585486	0.247483
C	1.970580	-3.291301	1.207440
C	0.892266	3.304618	-1.224566
C	3.424582	-1.649877	0.227206
C	2.218277	3.361153	-0.819554
C	3.228920	-2.718314	1.089445
H	-4.347316	0.864231	-1.543690
H	-4.358110	-0.584846	-0.537467
H	2.093466	1.117262	1.712971
H	-0.070754	-3.263338	0.544788
H	-1.044448	2.461916	-0.872684
H	2.504173	-0.298916	-1.166154
H	-3.769874	2.242131	0.504651
H	-5.310521	1.396609	0.652120
H	-3.892744	0.780884	1.491056
H	3.678490	2.624241	0.569915
H	1.814989	-4.124896	1.879082
H	0.552943	3.908064	-2.055945
H	4.403677	-1.199354	0.130548
H	2.914990	4.009940	-1.333621
H	4.056832	-3.106149	1.668237

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	2.094961
S1	C6	1.772899
S2	P3	2.085675
S2	C7	1.776451
P3	O5	1.476369
P3	O4	1.606330
O4	C8	1.437455
C6	C11	1.390432
C6	C9	1.390758
C7	C12	1.389766
C7	C10	1.390543
C8	H21	1.091293
C8	H20	1.089344
C8	C13	1.512461
C9	C14	1.386292
C9	H22	1.081949
C10	C15	1.386203
C10	H23	1.081271
C11	C16	1.385856
C11	H24	1.080602
C12	H25	1.081796
C12	C17	1.386437
C13	H28	1.089293
C13	H26	1.089718
C13	H27	1.090419
C14	H29	1.082078
C14	C18	1.386876
C15	C19	1.387680
C15	H30	1.081754
C16	C18	1.387637
C16	H31	1.081886
C17	C19	1.386830
C17	H32	1.082100
C18	H33	1.081942
C19	H34	1.082060

Total SCF energy

	Value	Units
Total Energy	-1830.88133838	Eh
Nuclear Repulsion	1921.91671815	Eh
Electronic Energy	-3752.79805654	Eh
One Electron Energy	-6337.94342336	Eh
Two Electron Energy	2585.14536682	Eh
Potential Energy	-3656.64706256	Eh
Kinetic Energy	1825.76572417	Eh
Virial Ratio	2.00280190
Dispersion correction	-0.019414989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.68022	0.02866	0.70889
y	7.09855	-6.12892	0.96963
z	0.88647	-1.24037	-0.35391
μ [Debye]			3.18279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88133838	Eh
Final Single Point Energy	-1830.90075337
Nuclear Repulsion	1921.91671815	Eh
Dispersion correction	-0.019414989	Eh

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