Ethoprophos_CONF361_gas

Title:	Ethoprophos_CONF361_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384027
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_CONF361_gas
S	1.918859	-0.726946	0.697932
S	-0.616817	1.371849	0.629647
P	0.091218	-0.377701	-0.237449
O	-0.827726	-1.503088	0.447002
O	0.136779	-0.362565	-1.717150
C	3.046469	0.059968	-0.512014
C	-1.863556	1.850034	-0.624859
C	3.007904	1.579174	-0.529301
C	-3.117313	0.991098	-0.641726
C	3.341375	2.224852	0.805108
C	-3.853751	0.939081	0.686360
C	-0.742925	-2.861246	-0.011019
C	-1.730519	-3.132912	-1.123264
H	2.822943	-0.353365	-1.494181
H	4.034501	-0.299759	-0.217416
H	-1.375036	1.859556	-1.598156
H	-2.105611	2.882954	-0.365783
H	3.724169	1.905587	-1.289131
H	2.028729	1.915420	-0.875229
H	-3.773987	1.403101	-1.413805
H	-2.865066	-0.017628	-0.973871
H	2.602569	1.971139	1.564839
H	3.361593	3.310603	0.715528
H	4.318990	1.905109	1.170616
H	-3.245788	0.469014	1.458502
H	-4.776902	0.367086	0.595460
H	-4.119405	1.939340	1.033460
H	-0.958657	-3.475724	0.862997
H	0.277256	-3.096528	-0.328824
H	-1.712693	-4.192971	-1.379608
H	-2.745908	-2.881778	-0.815810
H	-1.484839	-2.562512	-2.017538

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	2.082590
S1	C6	1.831586
S2	P3	2.077040
S2	C7	1.832158
P3	O5	1.480480
P3	O4	1.606060
O4	C12	1.435816
C6	H14	1.088788
C6	H15	1.091970
C6	C8	1.519794
C7	H17	1.092078
C7	C9	1.519856
C7	H16	1.089059
C8	H18	1.094040
C8	H19	1.091564
C8	C10	1.519457
C9	H20	1.094108
C9	C11	1.519493
C9	H21	1.091548
C10	H23	1.089628
C10	H24	1.091587
C10	H22	1.089677
C11	H25	1.089397
C11	H27	1.091590
C11	H26	1.089793
C12	H29	1.094133
C12	H28	1.089967
C12	C13	1.512030
C13	H31	1.090234
C13	H30	1.090759
C13	H32	1.088780

Total SCF energy

	Value	Units
Total Energy	-1604.67282597	Eh
Nuclear Repulsion	1308.07540705	Eh
Electronic Energy	-2912.74823303	Eh
One Electron Energy	-4809.86438533	Eh
Two Electron Energy	1897.11615230	Eh
Potential Energy	-3205.02630752	Eh
Kinetic Energy	1600.35348155	Eh
Virial Ratio	2.00269899
Dispersion correction	-0.014624830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.06625	5.94212	-0.12413
y	3.01049	-3.11075	-0.10026
z	-3.90775	3.86437	-0.04339
μ [Debye]			0.42031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67282597	Eh
Final Single Point Energy	-1604.6874508
Nuclear Repulsion	1308.07540705	Eh
Dispersion correction	-0.014624830	Eh

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