Ethoprophos_CONF342_gas

Title:	Ethoprophos_CONF342_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384029
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_CONF342_gas
S	1.322150	-0.262098	0.899018
S	-1.918385	0.090309	0.844476
P	-0.323672	-0.414667	-0.390594
O	-0.608961	-1.967231	-0.639829
O	-0.152625	0.339095	-1.646274
C	2.664419	-0.004034	-0.327508
C	-1.596334	1.883031	1.047795
C	2.844550	1.446861	-0.740028
C	-2.027545	2.732244	-0.136312
C	3.242214	2.365707	0.403186
C	-3.513700	2.650898	-0.443285
C	-0.538512	-2.971706	0.376295
C	0.643988	-3.878550	0.130600
H	2.476491	-0.639199	-1.192055
H	3.559234	-0.386283	0.167689
H	-0.537560	2.015656	1.276638
H	-2.154070	2.152923	1.946597
H	3.619624	1.467327	-1.512221
H	1.930046	1.796782	-1.218427
H	-1.756930	3.766296	0.098629
H	-1.445739	2.452081	-1.014416
H	3.378456	3.387515	0.050030
H	4.179395	2.048893	0.864171
H	2.479868	2.386206	1.182546
H	-3.804138	1.640088	-0.728445
H	-3.774726	3.312946	-1.268346
H	-4.117906	2.942480	0.417896
H	-1.476024	-3.527144	0.329686
H	-0.475918	-2.523415	1.372048
H	1.582133	-3.333060	0.227828
H	0.648187	-4.687096	0.862074
H	0.600168	-4.323352	-0.862853

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	C6	1.836477
S1	P3	2.096451
S2	C7	1.832732
S2	P3	2.079305
P3	O5	1.474499
P3	O4	1.598112
O4	C12	1.430539
C6	C8	1.519117
C6	H15	1.091800
C6	H14	1.089125
C7	H16	1.091312
C7	C9	1.519610
C7	H17	1.091676
C8	H18	1.094276
C8	H19	1.089783
C8	C10	1.519656
C9	H20	1.094392
C9	C11	1.519706
C9	H21	1.089980
C10	H22	1.089666
C10	H23	1.091415
C10	H24	1.090410
C11	H26	1.089572
C11	H27	1.091658
C11	H25	1.089682
C12	H29	1.093804
C12	H28	1.090694
C12	C13	1.510311
C13	H32	1.089366
C13	H31	1.090330
C13	H30	1.089554

Total SCF energy

	Value	Units
Total Energy	-1604.67047872	Eh
Nuclear Repulsion	1299.98091036	Eh
Electronic Energy	-2904.65138908	Eh
One Electron Energy	-4793.45925787	Eh
Two Electron Energy	1888.80786880	Eh
Potential Energy	-3205.02288101	Eh
Kinetic Energy	1600.35240229	Eh
Virial Ratio	2.00269820
Dispersion correction	-0.013935666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.99925	-5.51336	0.48589
y	8.54411	-8.74656	-0.20245
z	0.36761	0.53440	0.90201
μ [Debye]			2.65456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67047872	Eh
Final Single Point Energy	-1604.68441439
Nuclear Repulsion	1299.98091036	Eh
Dispersion correction	-0.013935666	Eh

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