Ethoprophos_CONF1046_octanol

Title:	Ethoprophos_CONF1046_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383957
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF1046_octanol
S	1.945441	-0.744885	0.883715
S	-0.883326	0.932534	0.844263
P	0.132785	-0.589679	-0.122019
O	-0.653804	-1.891677	0.376407
O	0.255656	-0.429027	-1.594243
C	3.015488	0.307447	-0.167086
C	-2.382258	1.017986	-0.214949
C	2.742616	1.795184	-0.048533
C	-3.207948	2.230701	0.182427
C	3.734857	2.600874	-0.873824
C	-4.477566	2.313540	-0.652137
C	-0.407139	-3.171392	-0.248184
C	-1.448684	-3.463350	-1.298669
H	2.936634	-0.040401	-1.196603
H	4.024516	0.071186	0.176923
H	-2.953580	0.098539	-0.086605
H	-2.067846	1.091562	-1.255738
H	1.727259	2.014832	-0.384967
H	2.797168	2.093927	1.000551
H	-3.467805	2.175647	1.242233
H	-2.615178	3.138256	0.047213
H	4.761484	2.433135	-0.542986
H	3.532148	3.669050	-0.788630
H	3.679394	2.339379	-1.932074
H	-4.250555	2.381259	-1.717472
H	-5.061803	3.194284	-0.383670
H	-5.111186	1.438067	-0.501381
H	-0.446978	-3.902080	0.559143
H	0.600073	-3.208821	-0.671178
H	-1.281385	-4.462436	-1.703178
H	-2.454750	-3.438090	-0.878878
H	-1.397473	-2.754672	-2.124953

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C6	1.832099
S1	P3	2.078776
S2	C7	1.837397
S2	P3	2.069617
P3	O5	1.486052
P3	O4	1.600734
O4	C12	1.445209
C6	C8	1.517193
C6	H15	1.091924
C6	H14	1.089551
C7	H17	1.089729
C7	H16	1.090075
C7	C9	1.519983
C8	H19	1.092154
C8	H18	1.091963
C8	C10	1.521441
C9	H21	1.092390
C9	H20	1.092587
C9	C11	1.521607
C10	H22	1.091583
C10	H24	1.091489
C10	H23	1.090573
C11	H26	1.090467
C11	H25	1.091356
C11	H27	1.091171
C12	H28	1.089619
C12	H29	1.093069
C12	C13	1.507838
C13	H32	1.089767
C13	H31	1.090427
C13	H30	1.090775

Solvation input


CPCM Dielectric	-0.01903341Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1604.69250929	Eh
Nuclear Repulsion	1262.98093590	Eh
Electronic Energy	-2867.67344519	Eh
One Electron Energy	-4720.21533099	Eh
Two Electron Energy	1852.54188580	Eh
Potential Energy	-3205.00685392	Eh
Kinetic Energy	1600.31434463	Eh
Virial Ratio	2.00273582
Dispersion correction	-0.012490111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.45496	6.20659	-0.24837
y	8.12090	-8.25513	-0.13423
z	-9.08821	9.22266	0.13445
μ [Debye]			0.79482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69250929	Eh
Final Single Point Energy	-1604.7049994
CPCM Dielectric	-0.01903341	Eh
Nuclear Repulsion	1262.9809359	Eh
Dispersion correction	-0.012490111	Eh

Report data

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