ETHOPROPHOS_2

Title:	ETHOPROPHOS_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285621
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C8H20O2PS2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

33
ETHOPROPHOS_2
S	-0.427764	-1.065001	-0.819613
S	0.224132	1.350089	1.594907
P	0.848723	-0.251687	0.523667
O	2.125237	0.165611	-0.244255
O	1.111698	-1.363864	1.604625
C	-1.855424	-1.467542	0.259091
C	0.192651	2.685021	0.339042
C	-2.995515	-1.962393	-0.622613
C	-1.118976	2.788220	-0.423000
C	-4.208114	-2.327820	0.224916
C	-1.095751	3.976722	-1.377150
C	2.789571	-0.543165	-1.349392
C	3.422474	-1.829187	-0.888571
H	-2.137731	-0.564268	0.799638
H	-1.538065	-2.231599	0.966178
H	1.053353	2.555128	-0.315436
H	0.375737	3.577756	0.938415
H	-3.261461	-1.187172	-1.344479
H	-2.664765	-2.831612	-1.195158
H	-1.294385	1.865990	-0.980957
H	-1.941777	2.891036	0.287195
H	-3.971985	-3.121791	0.934492
H	-5.021102	-2.679900	-0.407932
H	-4.573495	-1.467975	0.788051
H	-0.949560	4.914688	-0.839880
H	-2.036643	4.049761	-1.920304
H	-0.294665	3.881980	-2.111857
H	3.524133	0.178050	-1.696139
H	2.049550	-0.696023	-2.134653
H	3.969595	-2.265738	-1.724199
H	4.129124	-1.650415	-0.079234
H	2.678078	-2.555448	-0.562320
H	1.596628	-1.100589	2.394586

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	P3	2.023685
S1	C6	1.834081
S2	P3	2.025674
S2	C7	1.833093
P3	O5	1.573075
P3	O4	1.547039
O4	C12	1.471404
O5	H33	0.963592
C6	C8	1.523840
C6	H14	1.089859
C6	H15	1.088334
C7	C9	1.520435
C7	H17	1.090754
C7	H16	1.089046
C8	C10	1.523889
C8	H18	1.092147
C8	H19	1.092129
C9	C11	1.524296
C9	H20	1.092059
C9	H21	1.091764
C10	H24	1.090852
C10	H22	1.090708
C10	H23	1.088764
C11	H27	1.091105
C11	H25	1.090785
C11	H26	1.088866
C12	C13	1.505581
C12	H29	1.089785
C12	H28	1.086262
C13	H30	1.090042
C13	H32	1.089963
C13	H31	1.089192

Total SCF energy

	Value	Units
Total Energy	-1605.03338616	Eh
Nuclear Repulsion	1300.30159111	Eh
Electronic Energy	-2905.33497727	Eh
One Electron Energy	-4774.28591906	Eh
Two Electron Energy	1868.95094179	Eh
Potential Energy	-3205.81625373	Eh
Kinetic Energy	1600.78286757	Eh
Virial Ratio	2.00265527
Dispersion correction	-0.013571730	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-10.57263	11.25776	0.68514
y	1.69350	-1.77514	-0.08164
z	-8.78851	8.88544	0.09693
μ [Debye]			1.77102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1605.03338616	Eh
Final Single Point Energy	-1605.0471798
Nuclear Repulsion	1300.30159111	Eh
Zero point vibrational energy	0.2836175	Eh
Dispersion correction	-0.013571730	Eh


Total enthalpy	-1604.74362064	Eh
Final Gibbs free energy	-1604.80937063	Eh

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