Ethoprophos_CONF1071_gas

Title:	Ethoprophos_CONF1071_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384040
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_CONF1071_gas
S	1.880987	-0.295485	0.325718
S	-0.941454	1.237455	0.980449
P	-0.113177	-0.207832	-0.257460
O	-0.678762	-1.582412	0.346651
O	-0.349888	0.022262	-1.699778
C	2.523065	1.107234	-0.663979
C	-2.368544	1.732844	-0.051747
C	4.042537	1.063998	-0.704507
C	-3.491279	0.711059	-0.089909
C	4.706317	1.213473	0.656161
C	-4.678957	1.221516	-0.895062
C	-0.384750	-2.823990	-0.312321
C	-1.518567	-3.785215	-0.048652
H	2.169953	2.035319	-0.212127
H	2.106097	1.030793	-1.666894
H	-2.002960	1.961063	-1.052577
H	-2.709394	2.668477	0.396589
H	4.365717	0.137195	-1.183583
H	4.366715	1.876516	-1.360237
H	-3.123545	-0.216712	-0.531746
H	-3.798845	0.469725	0.929403
H	4.464124	0.383442	1.320551
H	4.389137	2.132612	1.150782
H	5.791054	1.247022	0.558185
H	-4.395980	1.436730	-1.926300
H	-5.091866	2.136251	-0.466625
H	-5.479263	0.482290	-0.921869
H	0.557317	-3.214424	0.080560
H	-0.258922	-2.665069	-1.385948
H	-1.663334	-3.947078	1.018991
H	-2.453058	-3.418434	-0.471900
H	-1.295651	-4.748498	-0.508034

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	2.079536
S1	C6	1.832862
S2	C7	1.829597
S2	P3	2.075407
P3	O5	1.479614
P3	O4	1.604465
O4	C12	1.436037
C6	H15	1.088827
C6	H14	1.090963
C6	C8	1.520627
C7	C9	1.518563
C7	H17	1.092059
C7	H16	1.089677
C8	H19	1.093279
C8	C10	1.521303
C8	H18	1.092210
C9	C11	1.522963
C9	H20	1.091424
C9	H21	1.091712
C10	H24	1.089669
C10	H23	1.090903
C10	H22	1.090423
C11	H26	1.091234
C11	H25	1.090800
C11	H27	1.089800
C12	H29	1.092595
C12	H28	1.092833
C12	C13	1.509641
C13	H30	1.089504
C13	H31	1.089468
C13	H32	1.090247

Total SCF energy

	Value	Units
Total Energy	-1604.67295092	Eh
Nuclear Repulsion	1263.59888871	Eh
Electronic Energy	-2868.27183963	Eh
One Electron Energy	-4720.84725382	Eh
Two Electron Energy	1852.57541419	Eh
Potential Energy	-3205.02416977	Eh
Kinetic Energy	1600.35121886	Eh
Virial Ratio	2.00270049
Dispersion correction	-0.012315910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.19537	3.24984	0.05447
y	-0.33511	0.23104	-0.10407
z	-4.32386	4.37967	0.05581
μ [Debye]			0.33056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67295092	Eh
Final Single Point Energy	-1604.68526683
Nuclear Repulsion	1263.59888871	Eh
Dispersion correction	-0.012315910	Eh

Report data

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