Prothiofos_CONF557_water

Title:	Prothiofos_CONF557_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393809
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF557_water
Cl	-1.858600	-1.879846	-1.099813
Cl	-5.445930	1.771910	0.538585
S	2.516480	-1.121260	-0.995866
S	0.705805	-0.409522	1.836444
P	1.249268	0.110695	0.069920
O	0.019502	0.334354	-0.981883
O	1.968970	1.527943	-0.096888
C	2.067324	-2.787189	-0.367629
C	2.935860	-3.239885	0.789167
C	4.406908	-3.369070	0.436485
C	-1.237399	0.683281	-0.571118
C	3.105448	1.894092	0.716994
C	-2.241582	-0.275541	-0.608952
C	-1.532231	1.973177	-0.164651
C	3.200139	3.395850	0.750978
C	-3.544709	0.052679	-0.274009
C	-2.828231	2.315184	0.182082
C	-3.821981	1.351096	0.121031
H	2.186114	-3.443106	-1.231196
H	1.009694	-2.788636	-0.107391
H	2.802269	-2.559376	1.631863
H	2.548995	-4.210453	1.111920
H	4.842028	-2.408910	0.155167
H	4.976938	-3.746166	1.285600
H	4.556751	-4.059283	-0.395579
H	2.980803	1.491082	1.724254
H	4.001866	1.449999	0.281345
H	-0.750251	2.720694	-0.132426
H	3.336311	3.815076	-0.245750
H	2.313398	3.840849	1.201885
H	4.061740	3.682511	1.353669
H	-4.324008	-0.695461	-0.316847
H	-3.053650	3.325144	0.493610

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.720876
Cl2	C18	1.728770
S3	C8	1.836230
S3	P5	2.063841
S4	P5	1.920048
P5	O6	1.633596
P5	O7	1.598245
O6	C11	1.367581
O7	C12	1.445009
C8	C9	1.515739
C8	H19	1.090911
C8	H20	1.089177
C9	H21	1.091364
C9	H22	1.093543
C9	C10	1.518241
C10	H25	1.091411
C10	H23	1.091044
C10	H24	1.090015
C11	C14	1.384187
C11	C13	1.388940
C12	C15	1.505124
C12	H27	1.091134
C12	H26	1.092028
C13	C16	1.384939
C14	H28	1.082272
C14	C17	1.384489
C15	H31	1.089847
C15	H30	1.089794
C15	H29	1.089844
C16	H32	1.081136
C16	C18	1.385216
C17	C18	1.385905
C17	H33	1.080686

Solvation input


CPCM Dielectric	-0.01730026Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2636.99761950	Eh
Nuclear Repulsion	2112.47038490	Eh
Electronic Energy	-4749.46800440	Eh
One Electron Energy	-7837.36125792	Eh
Two Electron Energy	3087.89325352	Eh
Potential Energy	-5268.02778391	Eh
Kinetic Energy	2631.03016440	Eh
Virial Ratio	2.00226811
Dispersion correction	-0.017284157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.60006	-38.23768	1.36238
y	-3.26626	3.56714	0.30088
z	6.70740	-6.76842	-0.06102
μ [Debye]			3.54973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9976195	Eh
Final Single Point Energy	-2637.01490366
CPCM Dielectric	-0.01730026	Eh
Nuclear Repulsion	2112.4703849	Eh
Dispersion correction	-0.017284157	Eh

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