Prothiofos_CONF229_octanol

Title:	Prothiofos_CONF229_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394209
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_CONF229_octanol
Cl	-1.070674	2.532590	1.006993
Cl	-4.914142	-1.067305	0.003441
S	2.167482	-1.511408	-1.109428
S	1.725152	0.323982	1.739081
P	1.823260	0.318572	-0.177183
O	0.507740	0.946338	-0.941440
O	2.944162	1.196982	-0.885519
C	1.977822	-2.699123	0.267661
C	0.540027	-3.042431	0.603548
C	0.475864	-4.060393	1.732487
C	-0.750524	0.467411	-0.710512
C	3.439842	2.440679	-0.339942
C	-1.592446	1.109705	0.192660
C	-1.221311	-0.629607	-1.415970
C	2.499152	3.596583	-0.567798
C	-2.878350	0.641641	0.413266
C	-2.503075	-1.108619	-1.205801
C	-3.315232	-0.474434	-0.280728
H	2.517637	-2.309636	1.130932
H	2.519559	-3.580106	-0.083410
H	0.004104	-2.137004	0.895059
H	0.040283	-3.435306	-0.284475
H	0.995050	-4.984464	1.471480
H	0.930501	-3.670275	2.644840
H	-0.557996	-4.318252	1.964380
H	3.653014	2.307623	0.722628
H	4.386238	2.602497	-0.853011
H	-0.581520	-1.111330	-2.142261
H	2.991626	4.514283	-0.243298
H	2.245797	3.709022	-1.621997
H	1.577951	3.499926	0.005855
H	-3.525747	1.145481	1.117810
H	-2.855394	-1.967579	-1.759826

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	1.720461
Cl2	C18	1.728803
S3	P5	2.082402
S3	C8	1.828391
S4	P5	1.918781
P5	O7	1.590524
P5	O6	1.645835
O6	C11	1.365989
O7	C12	1.445730
C8	C9	1.515894
C8	H19	1.090109
C8	H20	1.092182
C9	H21	1.091783
C9	C10	1.521469
C9	H22	1.092099
C10	H25	1.090473
C10	H23	1.091598
C10	H24	1.091455
C11	C14	1.386636
C11	C13	1.391795
C12	H26	1.091880
C12	C15	1.507624
C12	H27	1.088619
C13	C16	1.386110
C14	H28	1.081151
C14	C17	1.384392
C15	H30	1.090031
C15	H29	1.090873
C15	H31	1.089510
C16	H32	1.081369
C16	C18	1.384961
C17	H33	1.081150
C17	C18	1.384756

Solvation input


CPCM Dielectric	-0.01390590Eh
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	-2637.00844437	Eh
Nuclear Repulsion	2165.68543404	Eh
Electronic Energy	-4802.69387841	Eh
One Electron Energy	-7943.56022034	Eh
Two Electron Energy	3140.86634193	Eh
Potential Energy	-5268.02140184	Eh
Kinetic Energy	2631.01295747	Eh
Virial Ratio	2.00227878
Dispersion correction	-0.019239068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.83304	-19.40518	0.42787
y	-11.41195	10.80266	-0.60929
z	1.27959	-1.89656	-0.61696
μ [Debye]			2.45772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00844437	Eh
Final Single Point Energy	-2637.02768344
CPCM Dielectric	-0.0139059	Eh
Nuclear Repulsion	2165.68543404	Eh
Dispersion correction	-0.019239068	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License