Prothiofos_CONF481_octanol

Title:	Prothiofos_CONF481_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394098
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_CONF481_octanol
Cl	-0.858027	1.629891	-2.373619
Cl	-5.485443	0.328164	0.019172
S	1.655703	-2.047302	1.186294
S	1.154614	0.898352	2.608455
P	1.489529	-0.005495	0.950900
O	0.363536	0.209699	-0.217264
O	2.776576	0.403381	0.112352
C	2.038533	-2.646237	-0.508134
C	3.528417	-2.798899	-0.755572
C	3.800653	-3.268340	-2.177047
C	-0.987298	0.205197	-0.088296
C	3.322353	1.744310	0.114925
C	-1.705574	0.863097	-1.085159
C	-1.678696	-0.422761	0.937870
C	2.519590	2.703140	-0.727235
C	-3.088420	0.902337	-1.061920
C	-3.063842	-0.385722	0.974091
C	-3.757489	0.277413	-0.022478
H	1.566157	-1.988003	-1.238108
H	1.528753	-3.608577	-0.577708
H	4.034594	-1.849266	-0.578847
H	3.942843	-3.513789	-0.041410
H	3.432670	-2.548349	-2.910300
H	4.871134	-3.391022	-2.345484
H	3.322831	-4.227501	-2.384308
H	3.403666	2.095382	1.145459
H	4.329622	1.624772	-0.279522
H	-1.155528	-0.954302	1.720310
H	2.393687	2.337234	-1.745795
H	1.537192	2.907124	-0.301569
H	3.057256	3.650922	-0.777725
H	-3.629153	1.417274	-1.844063
H	-3.588312	-0.877618	1.781400

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	1.722335
Cl2	C18	1.729201
S3	C8	1.837490
S3	P5	2.062038
S4	P5	1.917445
P5	O6	1.636697
P5	O7	1.589601
O6	C11	1.356984
O7	C12	1.447746
C8	H19	1.090538
C8	C9	1.517987
C8	H20	1.091244
C9	H21	1.090527
C9	H22	1.092174
C9	C10	1.521538
C10	H24	1.090574
C10	H23	1.091540
C10	H25	1.091449
C11	C14	1.387580
C11	C13	1.393732
C12	H27	1.088333
C12	H26	1.091725
C12	C15	1.507653
C13	C16	1.383598
C14	C17	1.386114
C14	H28	1.080950
C15	H31	1.090837
C15	H29	1.089589
C15	H30	1.089911
C16	C18	1.385144
C16	H32	1.081342
C17	C18	1.383490
C17	H33	1.081100

Solvation input


CPCM Dielectric	-0.01485723Eh
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	-2637.01151157	Eh
Nuclear Repulsion	2112.03562716	Eh
Electronic Energy	-4749.04713873	Eh
One Electron Energy	-7835.75865968	Eh
Two Electron Energy	3086.71152095	Eh
Potential Energy	-5268.00762316	Eh
Kinetic Energy	2630.99611159	Eh
Virial Ratio	2.00228636
Dispersion correction	-0.017767277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.33918	-33.22521	1.11397
y	-10.93284	10.23008	-0.70275
z	-7.61777	6.27075	-1.34702
μ [Debye]			4.78860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01151157	Eh
Final Single Point Energy	-2637.02927885
CPCM Dielectric	-0.01485723	Eh
Nuclear Repulsion	2112.03562716	Eh
Dispersion correction	-0.017767277	Eh

Report data

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