Ethoprophos_CONF762_gas

Title:	Ethoprophos_CONF762_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383993
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_CONF762_gas
S	1.942076	-0.670209	0.288952
S	-0.920294	0.659615	1.139170
P	-0.070195	-0.632097	-0.242855
O	-0.595251	-2.060371	0.268661
O	-0.334044	-0.319191	-1.665445
C	2.579145	0.593511	-0.876108
C	-2.551800	0.940865	0.346296
C	2.167378	2.022074	-0.561560
C	-2.545108	2.052848	-0.688526
C	2.582078	2.502434	0.818310
C	-2.189818	3.415010	-0.114794
C	-0.304818	-3.235422	-0.505073
C	-1.369347	-4.268204	-0.225268
H	2.273674	0.305797	-1.880559
H	3.663168	0.480419	-0.812595
H	-3.218136	1.180521	1.177146
H	-2.901882	0.000574	-0.078433
H	2.622400	2.657479	-1.327133
H	1.088396	2.128608	-0.688416
H	-1.863647	1.785132	-1.496116
H	-3.545767	2.091793	-1.129791
H	3.660626	2.417945	0.962530
H	2.094603	1.925638	1.603680
H	2.310926	3.548012	0.961757
H	-1.184006	3.420892	0.306598
H	-2.882370	3.708237	0.676450
H	-2.227524	4.184292	-0.885581
H	0.683854	-3.605483	-0.222631
H	-0.279141	-2.991364	-1.569555
H	-2.351435	-3.918223	-0.541328
H	-1.144980	-5.182213	-0.775538
H	-1.415708	-4.516220	0.834468

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	1.833088
S1	P3	2.081707
S2	C7	1.835637
S2	P3	2.073929
P3	O5	1.480300
P3	O4	1.605397
O4	C12	1.436579
C6	C8	1.519633
C6	H14	1.088583
C6	H15	1.091755
C7	H16	1.091673
C7	H17	1.089541
C7	C9	1.519015
C8	C10	1.518803
C8	H18	1.094023
C8	H19	1.091625
C9	C11	1.520159
C9	H21	1.094326
C9	H20	1.090075
C10	H24	1.089648
C10	H22	1.091423
C10	H23	1.089556
C11	H25	1.090534
C11	H26	1.091640
C11	H27	1.089646
C12	H28	1.092790
C12	H29	1.092404
C12	C13	1.509355
C13	H31	1.090206
C13	H30	1.089439
C13	H32	1.089358

Total SCF energy

	Value	Units
Total Energy	-1604.67250693	Eh
Nuclear Repulsion	1299.91414018	Eh
Electronic Energy	-2904.58664711	Eh
One Electron Energy	-4793.53820703	Eh
Two Electron Energy	1888.95155992	Eh
Potential Energy	-3205.03129693	Eh
Kinetic Energy	1600.35879000	Eh
Virial Ratio	2.00269547
Dispersion correction	-0.014184822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.71621	3.63342	-0.08279
y	9.55466	-9.65620	-0.10154
z	-3.68109	3.65231	-0.02878
μ [Debye]			0.34096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67250693	Eh
Final Single Point Energy	-1604.68669175
Nuclear Repulsion	1299.91414018	Eh
Dispersion correction	-0.014184822	Eh

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