Ethoprophos_CONF779_water

Title:	Ethoprophos_CONF779_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383818
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_CONF779_water
S	1.396530	-0.184564	0.864690
S	-1.405431	0.133232	-1.029784
P	0.181388	-1.109113	-0.536891
O	-0.351980	-2.263679	0.432652
O	0.819623	-1.540136	-1.810151
C	2.018601	1.218188	-0.133805
C	-2.074660	0.617459	0.608875
C	2.686617	2.222664	0.791763
C	-1.625621	1.995853	1.054285
C	3.309735	3.360465	-0.001025
C	-2.078762	3.111295	0.128810
C	-0.768105	-3.551736	-0.078638
C	-2.043125	-3.488424	-0.882485
H	1.181454	1.680518	-0.661269
H	2.723274	0.834326	-0.871731
H	-1.811289	-0.148433	1.337335
H	-3.158555	0.580717	0.491783
H	1.947991	2.616571	1.493346
H	3.457163	1.727910	1.388149
H	-2.040733	2.156572	2.052999
H	-0.539557	2.011330	1.168652
H	2.565764	3.876090	-0.609947
H	4.092238	2.995684	-0.667540
H	3.759555	4.095804	0.666119
H	-1.643527	3.013126	-0.867121
H	-1.781002	4.084685	0.518458
H	-3.164592	3.116375	0.018213
H	-0.903794	-4.164470	0.810400
H	0.044499	-3.986866	-0.662114
H	-2.353521	-4.506862	-1.118943
H	-2.848671	-3.014810	-0.321885
H	-1.912648	-2.958022	-1.825349

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	2.072629
S1	C6	1.830759
S2	C7	1.835088
S2	P3	2.074695
P3	O4	1.599224
P3	O5	1.488058
O4	C12	1.446951
C6	H14	1.092146
C6	H15	1.090160
C6	C8	1.520491
C7	H17	1.090820
C7	C9	1.516574
C7	H16	1.089316
C8	H19	1.092794
C8	H18	1.092222
C8	C10	1.520322
C9	H21	1.092179
C9	H20	1.093425
C9	C11	1.518569
C10	H24	1.090020
C10	H23	1.090696
C10	H22	1.090939
C11	H26	1.089943
C11	H25	1.091304
C11	H27	1.091460
C12	H28	1.088229
C12	C13	1.508594
C12	H29	1.090921
C13	H31	1.089719
C13	H32	1.089653
C13	H30	1.090630

Solvation input


CPCM Dielectric	-0.02689980Eh
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	-1604.68100779	Eh
Nuclear Repulsion	1290.99106400	Eh
Electronic Energy	-2895.67207179	Eh
One Electron Energy	-4775.83415617	Eh
Two Electron Energy	1880.16208438	Eh
Potential Energy	-3205.00753319	Eh
Kinetic Energy	1600.32652540	Eh
Virial Ratio	2.00272100
Dispersion correction	-0.014227038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.63744	1.58128	-1.05617
y	15.25528	-14.34159	0.91369
z	4.31451	-2.71233	1.60218
μ [Debye]			5.40232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68100779	Eh
Final Single Point Energy	-1604.69523483
CPCM Dielectric	-0.0268998	Eh
Nuclear Repulsion	1290.991064	Eh
Dispersion correction	-0.014227038	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License