Prothiofos_CONF634_octanol

Title:	Prothiofos_CONF634_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394026
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_CONF634_octanol
Cl	-0.512842	-0.986907	-2.067004
Cl	-4.857955	1.879184	-0.765174
S	2.768826	-1.631586	1.258995
S	1.417362	0.962274	2.766805
P	1.411301	-0.085912	1.156770
O	0.035692	-0.917145	0.829189
O	1.633110	0.704660	-0.207128
C	2.488786	-2.627551	-0.255442
C	3.171667	-2.089306	-1.498569
C	2.968261	-3.031007	-2.676807
C	-1.098308	-0.245389	0.463154
C	1.836131	2.126087	-0.336437
C	-1.475103	-0.202344	-0.874478
C	-1.897378	0.359986	1.419896
C	0.546835	2.827851	-0.679099
C	-2.636024	0.448681	-1.258619
C	-3.060135	1.014684	1.050595
C	-3.412984	1.059508	-0.288293
H	1.417923	-2.765789	-0.398494
H	2.898234	-3.603628	0.014683
H	2.779395	-1.102358	-1.744153
H	4.238757	-1.965658	-1.302273
H	1.909288	-3.163343	-2.906113
H	3.452345	-2.642074	-3.573171
H	3.388612	-4.018470	-2.477549
H	2.271425	2.525098	0.581151
H	2.570040	2.239572	-1.133340
H	-1.616570	0.306171	2.462902
H	-0.182109	2.755115	0.129017
H	0.754248	3.886078	-0.845308
H	0.101992	2.430518	-1.591669
H	-2.924083	0.477498	-2.300403
H	-3.679155	1.481465	1.804195

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	1.721512
Cl2	C18	1.728359
S3	P5	2.059717
S3	C8	1.834091
S4	P5	1.921183
P5	O7	1.591987
P5	O6	1.640292
O6	C11	1.367916
O7	C12	1.441663
C8	C9	1.517036
C8	H20	1.092402
C8	H19	1.089184
C9	H22	1.092017
C9	C10	1.521979
C9	H21	1.090071
C10	H25	1.091550
C10	H23	1.091567
C10	H24	1.090447
C11	C14	1.385766
C11	C13	1.390355
C12	H27	1.089291
C12	H26	1.091173
C12	C15	1.507373
C13	C16	1.385329
C14	C17	1.384564
C14	H28	1.081485
C15	H29	1.090734
C15	H31	1.090203
C15	H30	1.091096
C16	H32	1.081260
C16	C18	1.385030
C17	C18	1.385328
C17	H33	1.081195

Solvation input


CPCM Dielectric	-0.01456956Eh
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	-2637.01083127	Eh
Nuclear Repulsion	2171.29623929	Eh
Electronic Energy	-4808.30707056	Eh
One Electron Energy	-7954.11470290	Eh
Two Electron Energy	3145.80763234	Eh
Potential Energy	-5268.01455834	Eh
Kinetic Energy	2631.00372707	Eh
Virial Ratio	2.00228320
Dispersion correction	-0.020455984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.13028	-22.04056	0.08972
y	-3.96663	3.91694	-0.04968
z	-9.85328	8.27424	-1.57904
μ [Debye]			4.02204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01083127	Eh
Final Single Point Energy	-2637.03128725
CPCM Dielectric	-0.01456956	Eh
Nuclear Repulsion	2171.29623929	Eh
Dispersion correction	-0.020455984	Eh

Report data

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