Ethoprophos_CONF866_gas

Title:	Ethoprophos_CONF866_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383980
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_CONF866_gas
S	1.418361	1.178156	0.396199
S	-1.715150	0.571631	1.087554
P	-0.105001	-0.172374	-0.000005
O	0.288028	-1.454245	0.883171
O	-0.346327	-0.411777	-1.441172
C	2.509236	0.840624	-1.037273
C	-2.337718	1.814243	-0.107346
C	3.165420	-0.530281	-1.043660
C	-3.263647	1.240433	-1.166360
C	3.953726	-0.855179	0.213872
C	-4.533061	0.626514	-0.599137
C	-0.444133	-2.678219	0.710508
C	0.180530	-3.552535	-0.352972
H	3.261863	1.629469	-0.973212
H	1.932932	1.005718	-1.946168
H	-1.480201	2.321653	-0.551643
H	-2.855477	2.549577	0.511243
H	2.407982	-1.294978	-1.224818
H	3.827936	-0.558436	-1.914048
H	-3.524228	2.059002	-1.844388
H	-2.717830	0.509833	-1.763288
H	4.460934	-1.814635	0.114118
H	3.304270	-0.912140	1.086434
H	4.715439	-0.099588	0.414289
H	-4.309897	-0.216017	0.056327
H	-5.177990	0.259470	-1.397484
H	-5.106274	1.354022	-0.021399
H	-1.492761	-2.470021	0.477299
H	-0.420324	-3.167964	1.683764
H	1.227015	-3.756951	-0.127580
H	-0.343972	-4.507458	-0.397846
H	0.117997	-3.085621	-1.334305

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	2.074016
S1	C6	1.832697
S2	P3	2.080603
S2	C7	1.832883
P3	O4	1.605511
P3	O5	1.480714
O4	C12	1.436657
C6	H14	1.092166
C6	C8	1.519868
C6	H15	1.088794
C7	H16	1.090963
C7	H17	1.091532
C7	C9	1.519248
C8	C10	1.519333
C8	H19	1.094210
C8	H18	1.091463
C9	H20	1.094386
C9	C11	1.519885
C9	H21	1.089961
C10	H24	1.091463
C10	H23	1.089221
C10	H22	1.089847
C11	H27	1.091615
C11	H25	1.090547
C11	H26	1.089960
C12	H29	1.089791
C12	H28	1.094237
C12	C13	1.511827
C13	H30	1.089825
C13	H32	1.088547
C13	H31	1.090410

Total SCF energy

	Value	Units
Total Energy	-1604.67296284	Eh
Nuclear Repulsion	1301.77473548	Eh
Electronic Energy	-2906.44769833	Eh
One Electron Energy	-4797.24826968	Eh
Two Electron Energy	1890.80057135	Eh
Potential Energy	-3205.02754606	Eh
Kinetic Energy	1600.35458321	Eh
Virial Ratio	2.00269839
Dispersion correction	-0.014357521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18351	0.22917	0.04566
y	-7.63783	7.48149	-0.15634
z	-7.85612	7.78084	-0.07527
μ [Debye]			0.45606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67296284	Eh
Final Single Point Energy	-1604.68732037
Nuclear Repulsion	1301.77473548	Eh
Dispersion correction	-0.014357521	Eh

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