Prothiofos_CONF101_octanol

Title:	Prothiofos_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394281
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_CONF101_octanol
Cl	-0.635105	1.602997	-2.175161
Cl	-4.822422	-1.299077	-0.489603
S	1.961096	-0.443427	-0.870588
S	1.657490	-0.440192	2.531267
P	1.617345	0.585664	0.911750
O	0.234699	1.435375	0.634431
O	2.646555	1.790956	0.923722
C	1.792803	-2.194633	-0.371909
C	0.356884	-2.678950	-0.337990
C	0.285629	-4.155324	0.020539
C	-0.945526	0.795830	0.383487
C	2.837139	2.703304	-0.184733
C	-1.460262	0.780194	-0.909052
C	-1.657615	0.192025	1.408320
C	4.280428	2.674831	-0.612177
C	-2.655946	0.136206	-1.185098
C	-2.855431	-0.451186	1.147869
C	-3.336269	-0.484468	-0.150404
H	2.297856	-2.332139	0.583993
H	2.371565	-2.730914	-1.126579
H	-0.210282	-2.097499	0.391765
H	-0.109792	-2.506551	-1.310416
H	0.703409	-4.345163	1.010779
H	-0.748120	-4.501604	0.027927
H	0.834037	-4.770127	-0.695142
H	2.178646	2.455388	-1.020204
H	2.546939	3.690671	0.173660
H	-1.276557	0.230977	2.419334
H	4.945807	2.937972	0.209974
H	4.566126	1.694652	-0.993263
H	4.430988	3.402424	-1.410266
H	-3.045519	0.124206	-2.193657
H	-3.401742	-0.920947	1.953819

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	1.720733
Cl2	C18	1.728379
S3	C8	1.828586
S3	P5	2.086605
S4	P5	1.917506
P5	O7	1.584975
P5	O6	1.646397
O6	C11	1.365621
O7	C12	1.448231
C8	C9	1.515776
C8	H19	1.089833
C8	H20	1.091829
C9	H22	1.092300
C9	C10	1.520954
C9	H21	1.091927
C10	H24	1.090230
C10	H25	1.091299
C10	H23	1.091400
C11	C14	1.386338
C11	C13	1.391350
C12	H27	1.089750
C12	C15	1.505524
C12	H26	1.092285
C13	C16	1.385851
C14	H28	1.081144
C14	C17	1.384311
C15	H30	1.089771
C15	H31	1.090415
C15	H29	1.089910
C16	H32	1.081250
C16	C18	1.385160
C17	H33	1.081058
C17	C18	1.384856

Solvation input


CPCM Dielectric	-0.01481011Eh
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	-2637.00927465	Eh
Nuclear Repulsion	2175.32673982	Eh
Electronic Energy	-4812.33601447	Eh
One Electron Energy	-7962.36970300	Eh
Two Electron Energy	3150.03368853	Eh
Potential Energy	-5268.02348379	Eh
Kinetic Energy	2631.01420915	Eh
Virial Ratio	2.00227861
Dispersion correction	-0.019570016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.07076	-20.99319	0.07757
y	-10.23935	10.14853	-0.09082
z	0.86767	-2.06253	-1.19486
μ [Debye]			3.05222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00927465	Eh
Final Single Point Energy	-2637.02884466
CPCM Dielectric	-0.01481011	Eh
Nuclear Repulsion	2175.32673982	Eh
Dispersion correction	-0.019570016	Eh

Report data

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