ETHOPROPHOS_1

Title:	ETHOPROPHOS_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285622
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_1
S	1.591637	-0.947493	-0.776056
S	-1.593442	-0.943941	-0.777783
P	-0.000596	-0.232972	0.237329
O	0.000902	1.322029	0.415085
O	-0.001347	-0.711977	1.734361
C	2.952891	-0.347287	0.302186
C	-2.954263	-0.345797	0.302122
C	4.276539	-0.723127	-0.354320
C	-4.278164	-0.720031	-0.354809
C	5.450643	-0.267074	0.503273
C	-5.451967	-0.265813	0.504167
C	0.001404	2.260042	-0.710450
C	0.006729	3.654912	-0.148280
H	2.846313	-0.826266	1.274138
H	2.863894	0.732753	0.414076
H	-2.865095	0.733997	0.416289
H	-2.847567	-0.826918	1.273007
H	4.316079	-1.804865	-0.498263
H	4.335342	-0.267456	-1.344951
H	-4.337235	-0.262145	-1.344402
H	-4.317826	-1.801442	-0.501151
H	5.448057	0.815412	0.639082
H	6.392861	-0.539078	0.030405
H	5.427692	-0.733040	1.489230
H	-5.428760	-0.734022	1.489056
H	-6.394348	-0.536672	0.030967
H	-5.449257	0.816361	0.642429
H	-0.887568	2.057852	-1.308641
H	0.886663	2.052649	-1.312389
H	0.006965	4.368080	-0.972277
H	-0.877879	3.836948	0.460088
H	0.895092	3.831789	0.456128
H	-0.003851	-0.012981	2.396089

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	2.018092
S1	C6	1.837353
S2	P3	2.018189
S2	C7	1.837336
P3	O5	1.571799
P3	O4	1.565129
O4	C12	1.465161
O5	H33	0.962541
C6	C8	1.524565
C6	H15	1.089461
C6	H14	1.088793
C7	C9	1.524573
C7	H16	1.089468
C7	H17	1.088797
C8	C10	1.523801
C8	H19	1.091991
C8	H18	1.091989
C9	C11	1.523800
C9	H20	1.091991
C9	H21	1.091988
C10	H22	1.090975
C10	H24	1.090762
C10	H23	1.088745
C11	H27	1.090974
C11	H25	1.090763
C11	H26	1.088745
C12	C13	1.503904
C12	H29	1.090425
C12	H28	1.090406
C13	H30	1.089761
C13	H32	1.088937
C13	H31	1.088935

Total SCF energy

	Value	Units
Total Energy	-1605.03298270	Eh
Nuclear Repulsion	1265.96191150	Eh
Electronic Energy	-2870.99489420	Eh
One Electron Energy	-4705.60910622	Eh
Two Electron Energy	1834.61421202	Eh
Potential Energy	-3205.81556089	Eh
Kinetic Energy	1600.78257819	Eh
Virial Ratio	2.00265520
Dispersion correction	-0.012569567	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.01161	-0.01276	-0.00115
y	11.09442	-10.01235	1.08207
z	3.64099	-3.06835	0.57264
μ [Debye]			3.11181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1605.0329827	Eh
Final Single Point Energy	-1605.04562816
Nuclear Repulsion	1265.9619115	Eh
Zero point vibrational energy	0.28306885	Eh
Dispersion correction	-0.012569567	Eh


Total enthalpy	-1604.74215043	Eh
Final Gibbs free energy	-1604.80942861	Eh

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