Ethoprophos_CONF873_gas

Title:	Ethoprophos_CONF873_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383979
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF873_gas
S	2.204271	-0.847255	0.242916
S	-0.657965	0.631059	1.261072
P	0.193047	-0.612892	-0.204702
O	-0.229904	-2.098515	0.217035
O	-0.125548	-0.133200	-1.568664
C	2.877054	0.604941	-0.640534
C	-1.730317	1.698881	0.238379
C	2.774194	1.905614	0.136323
C	-3.039933	1.050989	-0.171711
C	3.438513	3.052742	-0.612498
C	-3.941353	2.030395	-0.910702
C	-1.590427	-2.538030	0.221318
C	-2.054425	-2.959714	-1.155388
H	2.388838	0.671261	-1.613224
H	3.921741	0.345125	-0.823245
H	-1.164498	2.032114	-0.630644
H	-1.911378	2.571084	0.870273
H	1.725161	2.140152	0.324899
H	3.236321	1.777253	1.117431
H	-2.828789	0.194267	-0.814844
H	-3.550456	0.668443	0.715288
H	2.971132	3.219041	-1.584202
H	4.498082	2.856788	-0.785830
H	3.365045	3.982346	-0.048688
H	-4.194813	2.889966	-0.288080
H	-4.875111	1.553731	-1.208212
H	-3.460716	2.404952	-1.815399
H	-2.235709	-1.757556	0.636417
H	-1.618181	-3.380051	0.912801
H	-2.064777	-2.123431	-1.852892
H	-1.409290	-3.735700	-1.565982
H	-3.065543	-3.363303	-1.091881

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	2.073719
S1	C6	1.828112
S2	P3	2.102410
S2	C7	1.826495
P3	O4	1.601195
P3	O5	1.480540
O4	C12	1.429760
C6	H14	1.090357
C6	H15	1.091906
C6	C8	1.518498
C7	H16	1.089218
C7	H17	1.092159
C7	C9	1.517574
C8	H19	1.092067
C8	H18	1.091347
C8	C10	1.522483
C9	H21	1.092585
C9	C11	1.522466
C9	H20	1.091867
C10	H24	1.089699
C10	H23	1.091388
C10	H22	1.091013
C11	H25	1.091221
C11	H27	1.090771
C11	H26	1.089782
C12	H29	1.089917
C12	H28	1.094457
C12	C13	1.512756
C13	H31	1.089468
C13	H30	1.089031
C13	H32	1.090540

Total SCF energy

	Value	Units
Total Energy	-1604.67176635	Eh
Nuclear Repulsion	1285.96875521	Eh
Electronic Energy	-2890.64052157	Eh
One Electron Energy	-4765.47029912	Eh
Two Electron Energy	1874.82977755	Eh
Potential Energy	-3205.02329801	Eh
Kinetic Energy	1600.35153165	Eh
Virial Ratio	2.00269955
Dispersion correction	-0.013991952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.87957	9.34669	-0.53288
y	11.99501	-11.63261	0.36240
z	-7.15267	7.38493	0.23226
μ [Debye]			1.74116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67176635	Eh
Final Single Point Energy	-1604.68575831
Nuclear Repulsion	1285.96875521	Eh
Dispersion correction	-0.013991952	Eh

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