Prothiofos_CONF88_water

Title:	Prothiofos_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393760
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_CONF88_water
Cl	-0.914011	1.142429	-2.495763
Cl	-4.852463	-1.615057	-0.104429
S	1.804877	-0.490346	-0.936318
S	1.694512	0.224222	2.406796
P	1.506869	0.873335	0.606782
O	0.065041	1.546719	0.224296
O	2.342106	2.177273	0.224141
C	2.330533	-2.037096	-0.106872
C	1.307966	-3.150394	-0.249863
C	-0.031645	-2.863260	0.405882
C	-1.076652	0.792802	0.170503
C	3.663383	2.416485	0.752285
C	-1.648469	0.524920	-1.068214
C	-1.690233	0.335139	1.324970
C	4.707722	1.497407	0.167560
C	-2.815623	-0.214823	-1.159748
C	-2.855783	-0.408567	1.248621
C	-3.401063	-0.683611	0.005155
H	2.532872	-1.812904	0.940916
H	3.275232	-2.310903	-0.575577
H	1.165770	-3.389214	-1.306080
H	1.759535	-4.037398	0.203267
H	0.087669	-2.584128	1.453612
H	-0.559356	-2.053465	-0.098384
H	-0.673797	-3.743232	0.366249
H	3.873222	3.453404	0.497963
H	3.634762	2.335928	1.840545
H	-1.262287	0.567910	2.290149
H	5.687082	1.816601	0.524556
H	4.568643	0.460890	0.476844
H	4.717552	1.538661	-0.921064
H	-3.254663	-0.421507	-2.125887
H	-3.327907	-0.764611	2.153484

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	1.720070
Cl2	C18	1.728052
S3	P5	2.080767
S3	C8	1.832138
S4	P5	1.922656
P5	O7	1.595083
P5	O6	1.636646
O6	C11	1.369214
O7	C12	1.442890
C8	H20	1.089546
C8	C9	1.518395
C8	H19	1.090442
C9	H21	1.092176
C9	H22	1.093626
C9	C10	1.518883
C10	H25	1.090083
C10	H23	1.090820
C10	H24	1.090198
C11	C14	1.385183
C11	C13	1.390380
C12	H26	1.088078
C12	H27	1.091613
C12	C15	1.509057
C13	C16	1.384863
C14	C17	1.384715
C14	H28	1.081152
C15	H31	1.089450
C15	H29	1.090173
C15	H30	1.090581
C16	H32	1.081156
C16	C18	1.385461
C17	H33	1.080947
C17	C18	1.385347

Solvation input


CPCM Dielectric	-0.01617580Eh
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	-2636.99437234	Eh
Nuclear Repulsion	2183.62956717	Eh
Electronic Energy	-4820.62393951	Eh
One Electron Energy	-7979.60245215	Eh
Two Electron Energy	3158.97851264	Eh
Potential Energy	-5268.02657349	Eh
Kinetic Energy	2631.03220115	Eh
Virial Ratio	2.00226610
Dispersion correction	-0.020118597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.26282	-26.09143	1.17138
y	-10.49539	9.71369	-0.78170
z	8.13956	-8.09537	0.04419
μ [Debye]			3.58127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99437234	Eh
Final Single Point Energy	-2637.01449094
CPCM Dielectric	-0.0161758	Eh
Nuclear Repulsion	2183.62956717	Eh
Dispersion correction	-0.020118597	Eh

Report data

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