Prothiofos_CONF278_octanol

Title:	Prothiofos_CONF278_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394197
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_CONF278_octanol
Cl	-0.949892	2.017301	-2.099092
Cl	-5.545427	1.310366	0.582096
S	2.600909	-1.239110	-1.009170
S	0.930421	-0.941364	1.974041
P	1.158314	-0.332685	0.164327
O	-0.150556	-0.507647	-0.802151
O	1.463247	1.217763	-0.041663
C	2.607525	-2.952199	-0.345643
C	3.643822	-3.169057	0.740524
C	5.076256	-2.988966	0.268944
C	-1.393611	-0.067016	-0.439691
C	2.177881	2.017385	0.922829
C	-1.897913	1.107323	-0.988413
C	-2.185513	-0.817858	0.414188
C	3.661670	1.746834	0.920611
C	-3.178155	1.537539	-0.676584
C	-3.465536	-0.399833	0.734590
C	-3.947331	0.779326	0.190194
H	2.810229	-3.579345	-1.215428
H	1.603123	-3.198555	-0.003025
H	3.433148	-2.507237	1.582405
H	3.505837	-4.189552	1.110175
H	5.315429	-3.668259	-0.551398
H	5.265853	-1.970843	-0.075828
H	5.777565	-3.191263	1.079139
H	1.969506	3.045739	0.631801
H	1.749270	1.855104	1.913607
H	-1.803880	-1.744380	0.820039
H	4.146410	2.455332	1.593673
H	3.898815	0.743092	1.274530
H	4.095183	1.879211	-0.070789
H	-3.563802	2.450317	-1.109471
H	-4.075625	-0.994058	1.400522

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	1.720585
Cl2	C18	1.729017
S3	C8	1.837113
S3	P5	2.068763
S4	P5	1.922886
P5	O6	1.636408
P5	O7	1.593520
O6	C11	1.367742
O7	C12	1.442339
C8	C9	1.516805
C8	H19	1.091296
C8	H20	1.089450
C9	H22	1.094117
C9	H21	1.091399
C9	C10	1.518778
C10	H24	1.091508
C10	H23	1.091606
C10	H25	1.090493
C11	C13	1.390859
C11	C14	1.385634
C12	H27	1.091643
C12	C15	1.508255
C12	H26	1.088866
C13	C16	1.386125
C14	C17	1.384146
C14	H28	1.081111
C15	H30	1.090410
C15	H29	1.090850
C15	H31	1.090106
C16	C18	1.384855
C16	H32	1.081332
C17	H33	1.081100
C17	C18	1.385247

Solvation input


CPCM Dielectric	-0.01393264Eh
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	-2637.00903237	Eh
Nuclear Repulsion	2114.06314860	Eh
Electronic Energy	-4751.07218098	Eh
One Electron Energy	-7840.45171724	Eh
Two Electron Energy	3089.37953626	Eh
Potential Energy	-5268.02546310	Eh
Kinetic Energy	2631.01643073	Eh
Virial Ratio	2.00227768
Dispersion correction	-0.017453002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.99899	-39.01269	0.98630
y	-15.86660	15.37133	-0.49528
z	9.76817	-9.52245	0.24573
μ [Debye]			2.87400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00903237	Eh
Final Single Point Energy	-2637.02648537
CPCM Dielectric	-0.01393264	Eh
Nuclear Repulsion	2114.0631486	Eh
Dispersion correction	-0.017453002	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License