Prothiofos_CONF520_octanol

Title:	Prothiofos_CONF520_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394077
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_CONF520_octanol
Cl	-0.699050	0.691703	-2.609792
Cl	-5.255750	-0.396064	0.020026
S	1.736226	-1.699059	1.400141
S	1.516279	1.340601	2.710644
P	1.683850	0.339616	1.080801
O	0.517321	0.569786	-0.039621
O	2.956410	0.651109	0.178850
C	1.288577	-2.453460	-0.211027
C	2.259327	-2.229527	-1.354347
C	1.826179	-3.025707	-2.577536
C	-0.814466	0.325505	0.057962
C	3.536526	1.968983	0.050066
C	-1.532038	0.371103	-1.136329
C	-1.483474	0.037784	1.238431
C	2.714725	2.883499	-0.822857
C	-2.897932	0.154565	-1.154912
C	-2.850998	-0.190180	1.229122
C	-3.548174	-0.125248	0.036090
H	0.274934	-2.149376	-0.472079
H	1.238181	-3.515030	0.042783
H	2.304024	-1.171771	-1.613546
H	3.264287	-2.525772	-1.047134
H	0.831237	-2.727852	-2.913160
H	2.513912	-2.864407	-3.408148
H	1.800948	-4.097218	-2.372384
H	3.684159	2.394970	1.044351
H	4.517132	1.788408	-0.386934
H	-0.957495	0.001010	2.182273
H	3.277548	3.803415	-0.988182
H	2.512426	2.436523	-1.796543
H	1.767312	3.158993	-0.358951
H	-3.441132	0.198217	-2.088715
H	-3.358422	-0.410892	2.157977

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	1.722715
Cl2	C18	1.728993
S3	P5	2.064199
S3	C8	1.834495
S4	P5	1.920010
P5	O7	1.590582
P5	O6	1.633742
O6	C11	1.357517
O7	C12	1.445653
C8	H19	1.089994
C8	H20	1.092653
C8	C9	1.516470
C9	H22	1.091827
C9	H21	1.089968
C9	C10	1.522403
C10	H25	1.091265
C10	H24	1.090372
C10	H23	1.091453
C11	C13	1.394030
C11	C14	1.387034
C12	H27	1.088653
C12	H26	1.091725
C12	C15	1.507876
C13	C16	1.383076
C14	H28	1.081131
C14	C17	1.386426
C15	H29	1.091030
C15	H30	1.090310
C15	H31	1.090274
C16	H32	1.081184
C16	C18	1.385495
C17	C18	1.383328
C17	H33	1.081187

Solvation input


CPCM Dielectric	-0.01490988Eh
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	-2637.01066212	Eh
Nuclear Repulsion	2149.21408442	Eh
Electronic Energy	-4786.22474654	Eh
One Electron Energy	-7909.80837388	Eh
Two Electron Energy	3123.58362734	Eh
Potential Energy	-5268.00538666	Eh
Kinetic Energy	2630.99472454	Eh
Virial Ratio	2.00228656
Dispersion correction	-0.019320675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.32533	-24.83422	0.49110
y	-5.87704	5.25666	-0.62038
z	-9.11761	7.75746	-1.36015
μ [Debye]			3.99965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01066212	Eh
Final Single Point Energy	-2637.0299828
CPCM Dielectric	-0.01490988	Eh
Nuclear Repulsion	2149.21408442	Eh
Dispersion correction	-0.019320675	Eh

Report data

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