Prothiofos_CONF342_water

Title:	Prothiofos_CONF342_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393874
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_CONF342_water
Cl	-0.963787	2.741165	0.451791
Cl	-5.046539	-0.740514	0.309710
S	2.486961	-1.499276	-1.089448
S	1.431214	0.174323	1.680394
P	1.763379	0.238653	-0.210200
O	0.454373	0.681913	-1.104832
O	2.826582	1.258660	-0.810444
C	2.278278	-2.738015	0.237006
C	0.867756	-3.276608	0.370103
C	0.783802	-4.301947	1.491438
C	-0.817821	0.331849	-0.754043
C	2.675204	2.700602	-0.805350
C	-1.603909	1.215328	-0.021579
C	-1.350321	-0.879244	-1.164291
C	2.996562	3.311353	0.536016
C	-2.910466	0.892533	0.305580
C	-2.653169	-1.218568	-0.840259
C	-3.418543	-0.330025	-0.102958
H	2.638584	-2.302711	1.169213
H	2.974385	-3.529959	-0.044223
H	0.178152	-2.455475	0.574752
H	0.557220	-3.724653	-0.576392
H	-0.223989	-4.709742	1.570206
H	1.466755	-5.136621	1.324656
H	1.035177	-3.853120	2.454056
H	3.376075	3.044589	-1.563018
H	1.672882	2.971792	-1.136538
H	-0.744468	-1.557757	-1.750581
H	3.013669	4.395621	0.425295
H	2.253512	3.064401	1.291740
H	3.977234	2.997654	0.893412
H	-3.517177	1.586146	0.871243
H	-3.060006	-2.166745	-1.162437

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	1.721050
Cl2	C18	1.728921
S3	P5	2.077750
S3	C8	1.826883
S4	P5	1.920629
P5	O7	1.590946
P5	O6	1.646312
O6	C11	1.365311
O7	C12	1.449875
C8	C9	1.515708
C8	H19	1.090101
C8	H20	1.091252
C9	H22	1.092259
C9	H21	1.091648
C9	C10	1.521762
C10	H23	1.090020
C10	H25	1.091452
C10	H24	1.091294
C11	C13	1.391033
C11	C14	1.385138
C12	H26	1.087938
C12	H27	1.089899
C12	C15	1.508493
C13	C16	1.385035
C14	H28	1.082208
C14	C17	1.384756
C15	H29	1.090041
C15	H31	1.089888
C15	H30	1.088222
C16	H32	1.081283
C16	C18	1.385530
C17	H33	1.080905
C17	C18	1.385250

Solvation input


CPCM Dielectric	-0.01653277Eh
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	-2636.99516327	Eh
Nuclear Repulsion	2159.43947711	Eh
Electronic Energy	-4796.43464038	Eh
One Electron Energy	-7931.04404285	Eh
Two Electron Energy	3134.60940247	Eh
Potential Energy	-5268.00738333	Eh
Kinetic Energy	2631.01222006	Eh
Virial Ratio	2.00227401
Dispersion correction	-0.019241252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.13610	-20.94738	0.18872
y	-13.62181	13.07749	-0.54432
z	3.06661	-3.85419	-0.78757
μ [Debye]			2.48026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99516327	Eh
Final Single Point Energy	-2637.01440452
CPCM Dielectric	-0.01653277	Eh
Nuclear Repulsion	2159.43947711	Eh
Dispersion correction	-0.019241252	Eh

Report data

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