Prothiofos_CONF505_octanol

Title:	Prothiofos_CONF505_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394083
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_CONF505_octanol
Cl	-1.191730	3.072121	-0.625132
Cl	-5.410201	-0.066894	0.494753
S	1.988353	-1.614581	-1.311685
S	1.222213	-0.240947	1.744288
P	1.508091	0.017202	-0.137904
O	0.216741	0.575762	-0.973296
O	2.602012	1.090997	-0.566618
C	3.095084	-2.556314	-0.192633
C	2.361455	-3.648220	0.562275
C	3.315653	-4.426877	1.455172
C	-1.078191	0.382850	-0.598905
C	2.778025	2.323635	0.175101
C	-1.878710	1.505648	-0.422286
C	-1.621337	-0.879624	-0.423456
C	4.024813	2.245835	1.017889
C	-3.217993	1.375817	-0.094588
C	-2.955382	-1.024884	-0.082994
C	-3.741327	0.104728	0.077029
H	3.593775	-1.859736	0.482130
H	3.864542	-2.971358	-0.845290
H	1.565786	-3.202687	1.162012
H	1.882482	-4.323976	-0.150160
H	2.788171	-5.212231	1.997469
H	4.108331	-4.902611	0.874778
H	3.789032	-3.777718	2.194017
H	2.851331	3.109494	-0.576119
H	1.900719	2.533696	0.790146
H	-1.007977	-1.760254	-0.566038
H	4.175310	3.197987	1.528004
H	3.944622	1.467756	1.777208
H	4.907576	2.049636	0.408627
H	-3.835544	2.254431	0.031971
H	-3.370283	-2.013971	0.053124

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	1.722477
Cl2	C18	1.728898
S3	C8	1.834119
S3	P5	2.066671
S4	P5	1.921201
P5	O6	1.636293
P5	O7	1.591695
O6	C11	1.361702
O7	C12	1.449318
C8	H19	1.090513
C8	C9	1.516693
C8	H20	1.091003
C9	C10	1.521205
C9	H21	1.091455
C9	H22	1.092531
C10	H24	1.091567
C10	H25	1.091507
C10	H23	1.090461
C11	C13	1.390216
C11	C14	1.385507
C12	H27	1.091820
C12	H26	1.089624
C12	C15	1.506926
C13	C16	1.384890
C14	H28	1.082612
C14	C17	1.384446
C15	H31	1.090397
C15	H29	1.090624
C15	H30	1.090139
C16	C18	1.385279
C16	H32	1.081364
C17	H33	1.081186
C17	C18	1.385403

Solvation input


CPCM Dielectric	-0.01445939Eh
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	-2637.01059743	Eh
Nuclear Repulsion	2103.65611709	Eh
Electronic Energy	-4740.66671452	Eh
One Electron Energy	-7819.39637712	Eh
Two Electron Energy	3078.72966259	Eh
Potential Energy	-5268.02682975	Eh
Kinetic Energy	2631.01623231	Eh
Virial Ratio	2.00227835
Dispersion correction	-0.017360492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.53985	-35.35331	1.18654
y	-18.53553	17.96338	-0.57215
z	8.63825	-8.75565	-0.11741
μ [Debye]			3.36153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01059743	Eh
Final Single Point Energy	-2637.02795793
CPCM Dielectric	-0.01445939	Eh
Nuclear Repulsion	2103.65611709	Eh
Dispersion correction	-0.017360492	Eh

Report data

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