Prothiofos_CONF696_octanol

Title:	Prothiofos_CONF696_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394009
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_CONF696_octanol
Cl	-0.943080	2.629627	-1.264669
Cl	-5.553581	0.323477	0.237709
S	1.652186	-2.165324	0.740367
S	0.777597	0.718948	2.107893
P	1.310590	-0.148083	0.482521
O	0.214014	-0.004178	-0.737079
O	2.611145	0.353558	-0.279172
C	2.176357	-2.738660	-0.927046
C	3.678658	-2.713929	-1.144790
C	4.451036	-3.624030	-0.205088
C	-1.126484	0.053267	-0.488144
C	2.871493	1.766906	-0.478172
C	-1.804100	1.248460	-0.702115
C	-1.830297	-1.057924	-0.051699
C	3.935214	2.236966	0.479622
C	-3.169729	1.337579	-0.486045
C	-3.194050	-0.983972	0.173541
C	-3.851054	0.216278	-0.042282
H	1.644385	-2.162171	-1.683530
H	1.794476	-3.759604	-0.984564
H	3.848649	-3.029306	-2.178415
H	4.050944	-1.691766	-1.071528
H	4.122969	-4.661361	-0.296233
H	5.517696	-3.595308	-0.429998
H	4.332041	-3.326910	0.838193
H	3.193320	1.862498	-1.514246
H	1.955329	2.348081	-0.360742
H	-1.311462	-1.994177	0.108177
H	4.850770	1.653888	0.377175
H	4.175516	3.278511	0.263192
H	3.595630	2.177373	1.513419
H	-3.688199	2.271742	-0.653851
H	-3.731489	-1.857269	0.515991

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	1.722047
Cl2	C18	1.728723
S3	P5	2.062143
S3	C8	1.839493
S4	P5	1.917722
P5	O6	1.646394
P5	O7	1.588478
O6	C11	1.364626
O7	C12	1.450839
C8	H20	1.091544
C8	C9	1.518200
C8	H19	1.089771
C9	H21	1.093956
C9	H22	1.090313
C9	C10	1.519175
C10	H24	1.090492
C10	H25	1.091272
C10	H23	1.091783
C11	C13	1.390480
C11	C14	1.385851
C12	H26	1.089110
C12	H27	1.091289
C12	C15	1.506595
C13	C16	1.385486
C14	C17	1.384205
C14	H28	1.082275
C15	H30	1.090598
C15	H29	1.090284
C15	H31	1.089773
C16	C18	1.385080
C16	H32	1.081495
C17	H33	1.081092
C17	C18	1.385220

Solvation input


CPCM Dielectric	-0.01613032Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2637.01172689	Eh
Nuclear Repulsion	2117.99105985	Eh
Electronic Energy	-4755.00278674	Eh
One Electron Energy	-7848.04522570	Eh
Two Electron Energy	3093.04243896	Eh
Potential Energy	-5268.00838138	Eh
Kinetic Energy	2630.99665449	Eh
Virial Ratio	2.00228623
Dispersion correction	-0.018019149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.93941	-38.82772	1.11169
y	-15.36442	14.45586	-0.90855
z	-4.40857	2.64619	-1.76238
μ [Debye]			5.77794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01172689	Eh
Final Single Point Energy	-2637.02974604
CPCM Dielectric	-0.01613032	Eh
Nuclear Repulsion	2117.99105985	Eh
Dispersion correction	-0.018019149	Eh

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