Prothiofos_CONF578_octanol

Title:	Prothiofos_CONF578_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394049
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_CONF578_octanol
Cl	-0.677848	1.869761	-2.208330
Cl	-5.203324	1.597865	0.669356
S	2.773842	-1.393156	-0.949390
S	1.159024	-0.819137	2.044140
P	1.401172	-0.358148	0.192052
O	0.059462	-0.557021	-0.732886
O	1.870967	1.128972	-0.127122
C	2.282930	-3.130073	-0.598100
C	3.049806	-3.754577	0.551565
C	4.541369	-3.880653	0.295504
C	-1.157971	-0.050319	-0.374201
C	2.028635	2.162018	0.869703
C	-1.631128	1.098225	-1.000167
C	-1.951065	-0.696166	0.560686
C	0.732791	2.877613	1.151482
C	-2.878659	1.611577	-0.683552
C	-3.199842	-0.195117	0.886639
C	-3.647106	0.960495	0.267141
H	2.474281	-3.658983	-1.533337
H	1.205959	-3.165079	-0.434054
H	2.865427	-3.186040	1.464636
H	2.621114	-4.747643	0.715597
H	4.744202	-4.483000	-0.592124
H	5.012429	-2.906697	0.151097
H	5.040211	-4.358661	1.139170
H	2.447063	1.731468	1.780835
H	2.768765	2.841575	0.449787
H	-1.595636	-1.604209	1.027628
H	0.325011	3.343686	0.255185
H	-0.017637	2.208136	1.573854
H	0.919137	3.667131	1.881219
H	-3.239764	2.504372	-1.175309
H	-3.811855	-0.706660	1.616509

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	1.721531
Cl2	C18	1.729113
S3	C8	1.838826
S3	P5	2.063578
S4	P5	1.923896
P5	O7	1.591887
P5	O6	1.641721
O6	C11	1.366581
O7	C12	1.444196
C8	C9	1.516520
C8	H20	1.089956
C8	H19	1.091343
C9	H21	1.091297
C9	H22	1.094013
C9	C10	1.518625
C10	H23	1.091717
C10	H25	1.090462
C10	H24	1.091486
C11	C14	1.385688
C11	C13	1.390994
C12	H26	1.091154
C12	H27	1.088999
C12	C15	1.506880
C13	C16	1.385680
C14	C17	1.384464
C14	H28	1.081160
C15	H29	1.089430
C15	H31	1.091137
C15	H30	1.090752
C16	H32	1.081344
C16	C18	1.385004
C17	H33	1.081178
C17	C18	1.385374

Solvation input


CPCM Dielectric	-0.01436131Eh
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	-2637.00862762	Eh
Nuclear Repulsion	2135.88906359	Eh
Electronic Energy	-4772.89769121	Eh
One Electron Energy	-7883.84277492	Eh
Two Electron Energy	3110.94508370	Eh
Potential Energy	-5268.02121596	Eh
Kinetic Energy	2631.01258834	Eh
Virial Ratio	2.00227899
Dispersion correction	-0.018697119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.21809	-27.01778	0.20031
y	-16.05231	15.64722	-0.40509
z	9.52691	-9.41069	0.11622
μ [Debye]			1.18604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00862762	Eh
Final Single Point Energy	-2637.02732474
CPCM Dielectric	-0.01436131	Eh
Nuclear Repulsion	2135.88906359	Eh
Dispersion correction	-0.018697119	Eh

Report data

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