Ethoprophos_CONF1088_water

Title:	Ethoprophos_CONF1088_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383871
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF1088_water
S	2.001025	-0.595066	0.824136
S	-0.848297	1.053927	0.813271
P	0.168332	-0.466789	-0.150225
O	-0.621183	-1.754643	0.382288
O	0.259074	-0.344668	-1.631844
C	3.191226	0.005004	-0.438451
C	-2.428293	1.011917	-0.123412
C	3.588247	1.459770	-0.280294
C	-3.272580	2.210888	0.274918
C	2.456511	2.448787	-0.489323
C	-4.598150	2.201285	-0.471142
C	-0.332705	-3.057584	-0.177095
C	-1.335549	-3.416207	-1.244035
H	2.778582	-0.198691	-1.425395
H	4.057139	-0.644984	-0.312714
H	-2.943961	0.079224	0.102537
H	-2.200715	1.038008	-1.188670
H	4.044260	1.612086	0.700160
H	4.376966	1.643742	-1.015242
H	-3.454886	2.197434	1.351694
H	-2.729303	3.132349	0.055394
H	1.947853	2.280753	-1.440074
H	2.834456	3.471336	-0.491629
H	1.710528	2.382695	0.302504
H	-4.445534	2.236670	-1.550730
H	-5.205338	3.062939	-0.194315
H	-5.173872	1.302686	-0.245458
H	-0.383788	-3.751830	0.660378
H	0.687965	-3.092119	-0.566251
H	-2.354019	-3.387716	-0.856998
H	-1.268868	-2.747683	-2.101627
H	-1.139527	-4.430311	-1.593017

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	1.835971
S1	P3	2.079567
S2	C7	1.837261
S2	P3	2.067471
P3	O5	1.489410
P3	O4	1.601709
O4	C12	1.446991
C6	C8	1.516240
C6	H15	1.090000
C6	H14	1.088956
C7	H16	1.089441
C7	H17	1.089609
C7	C9	1.519546
C8	C10	1.517456
C8	H18	1.091988
C8	H19	1.093651
C9	H21	1.091985
C9	H20	1.092183
C9	C11	1.521129
C10	H24	1.089885
C10	H23	1.090162
C10	H22	1.091282
C11	H26	1.089843
C11	H25	1.090896
C11	H27	1.090811
C12	H28	1.089012
C12	H29	1.092887
C12	C13	1.507537
C13	H30	1.089904
C13	H31	1.089419
C13	H32	1.090238

Solvation input


CPCM Dielectric	-0.02299509Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1604.68002590	Eh
Nuclear Repulsion	1275.01582940	Eh
Electronic Energy	-2879.69585529	Eh
One Electron Energy	-4744.53171333	Eh
Two Electron Energy	1864.83585804	Eh
Potential Energy	-3205.01394528	Eh
Kinetic Energy	1600.33391938	Eh
Virial Ratio	2.00271575
Dispersion correction	-0.013104160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.12932	8.03024	-0.09908
y	5.66767	-6.08905	-0.42138
z	-7.91705	8.08079	0.16375
μ [Debye]			1.17636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.6800259	Eh
Final Single Point Energy	-1604.69313006
CPCM Dielectric	-0.02299509	Eh
Nuclear Repulsion	1275.0158294	Eh
Dispersion correction	-0.013104160	Eh

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