Prothiofos_CONF89_octanol

Title:	Prothiofos_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393979
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_CONF89_octanol
Cl	-0.824357	0.507812	-2.624701
Cl	-4.853757	-1.464553	0.327051
S	2.066757	-0.713331	-0.823368
S	1.723797	0.479083	2.335028
P	1.609382	0.860486	0.454769
O	0.188022	1.488962	-0.053246
O	2.467757	2.065202	-0.135276
C	1.890060	-2.190256	0.240849
C	0.463891	-2.683445	0.394101
C	-0.162394	-3.164142	-0.903093
C	-0.981965	0.794911	0.053973
C	3.897397	2.132906	0.067309
C	-1.566976	0.265442	-1.091808
C	-1.620844	0.653970	1.276053
C	4.247916	3.007002	1.243982
C	-2.762793	-0.430906	-1.015252
C	-2.814960	-0.039841	1.366798
C	-3.367933	-0.587118	0.220709
H	2.350535	-1.966457	1.202315
H	2.513132	-2.939987	-0.251661
H	0.490195	-3.507267	1.114103
H	-0.150828	-1.903571	0.850978
H	0.396935	-4.002387	-1.323558
H	-1.187021	-3.499983	-0.740488
H	-0.191391	-2.376582	-1.657706
H	4.315265	1.129623	0.184568
H	4.295430	2.544161	-0.859082
H	-1.186853	1.095220	2.162414
H	5.332638	3.113408	1.292497
H	3.820108	4.004718	1.143119
H	3.912039	2.575329	2.185963
H	-3.209756	-0.841554	-1.910025
H	-3.303356	-0.147444	2.325289

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	1.720461
Cl2	C18	1.728836
S3	P5	2.078395
S3	C8	1.828958
S4	P5	1.921961
P5	O7	1.592577
P5	O6	1.635031
O6	C11	1.364578
O7	C12	1.445509
C8	C9	1.516799
C8	H20	1.092191
C8	H19	1.089284
C9	H21	1.094430
C9	H22	1.093078
C9	C10	1.518557
C10	H23	1.091922
C10	H24	1.090454
C10	H25	1.091115
C11	C14	1.386186
C11	C13	1.391183
C12	H26	1.093133
C12	H27	1.088927
C12	C15	1.507139
C13	C16	1.385908
C14	H28	1.081058
C14	C17	1.384024
C15	H30	1.090243
C15	H29	1.091008
C15	H31	1.089258
C16	H32	1.081215
C16	C18	1.384990
C17	H33	1.081117
C17	C18	1.385212

Solvation input


CPCM Dielectric	-0.01394632Eh
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	-2637.00967528	Eh
Nuclear Repulsion	2183.93871357	Eh
Electronic Energy	-4820.94838885	Eh
One Electron Energy	-7979.92096846	Eh
Two Electron Energy	3158.97257961	Eh
Potential Energy	-5268.03090684	Eh
Kinetic Energy	2631.02123156	Eh
Virial Ratio	2.00227609
Dispersion correction	-0.020314564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.25982	-22.41510	0.84473
y	-5.98677	5.27796	-0.70881
z	7.81118	-7.77609	0.03509
μ [Debye]			2.80429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00967528	Eh
Final Single Point Energy	-2637.02998985
CPCM Dielectric	-0.01394632	Eh
Nuclear Repulsion	2183.93871357	Eh
Dispersion correction	-0.020314564	Eh

Report data

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